Hi Alexis, The UCSF ChimeraX team has not looked at using ChimeraX as an AI agent or at Model Context Protocol (MCP). Your links to github repositories that have tried to hook up AI agents to ChimeraX with MCP were a surprise to me. It would be cool to see a video using an AI agent with ChimeraX. Tom

On Oct 15, 2025, at 6:29 PM, Alexis Rohou via ChimeraX-users <chimerax-users@cgl.ucsf.edu> wrote:

Hi all,

I would like to use ChimeraX via an agent. Quick googling suggests I'm not the first person to think of this (here <https://github.com/chatmol/molecule-mcp>, here <https://github.com/GDAmitha/chimerax-alphafold-mcp>), but before I dive in I thought I'd check - anyone else actively working on this? Or maybe you have worked on it and hit a roadblock?

Cheers, Alexis _______________________________________________ ChimeraX-users mailing list -- chimerax-users@cgl.ucsf.edu To unsubscribe send an email to chimerax-users-leave@cgl.ucsf.edu Archives: https://mail.cgl.ucsf.edu/mailman/archives/list/chimerax-users@cgl.ucsf.edu/

Hi Alexis, Beautiful! You and AI are in charge of making our end-of-year ChimeraX holiday card! I'm impressed Claude got the right ChimeraX commands. A user on the ChimeraX mailing list several days ago asked about how to color a structure red and said he tried many proposals from ChatGPT and none worked. (They were all using old Chimera syntax "color red #1" instead of ChimeraX "color #1 red"). My first thought is when does this fail. What if you try a more realistic use case? For example, Show me trascription factor Ntca in pdb 8h40 I'd like to see just the trascription factor bound to the DNA without the polymerase Could you show those in ribbon style without atoms Or how about I'd like to look at how fentanyl interacts with the opioid receptor, PDB 8ef5 Could you hide the G proteins? Also hide the antibody. Show the receptor as ribbon Show just one copy of the receptor Can you show the protein residues near fentanyl in stick style Can you show hydrogen bonds between fentanyl and the protein? How many are there? If the Claude MCP agent could do this I would be blown away. Regarding having the agent control the ChimeraX GUI (push buttons, use menus) when there are no equivalent commands, I think that is not too necessary with ChimeraX because almost every GUI actions has an equivalent command and those commands are echoed to the ChimeraX Log panel, so it is even pretty easy to learn the equivalent commands. Tom

On Oct 15, 2025, at 10:25 PM, Alexis Rohou via ChimeraX-users <chimerax-users@cgl.ucsf.edu> wrote:

Hi Tom,

I mocked something up quickly. See demos below, where I'm using Cursor as the MCP client and agent with Claude 4.5 Sonnet as the LLM:

Demo 0 <https://drive.google.com/file/d/1yAhb9fV6iQHYakqz5U50wg9lEGeYIPG2/view?usp=d...> (start ChimeraX, open a pdb, color it) Demo 1 <https://drive.google.com/file/d/1fNHQX9u7uWxYMVcPFTlCLQkCO2HL_2eS/view?usp=d...> (change colors) Demo 2 <https://drive.google.com/file/d/1fy5dGjq5e9dnT68k5eZ8RtZUmRWSC-hd/view?usp=d...> (change colors again, the JA version)

Curious to hear if anyone else is working on something similar. I think getting commands to work nicely should be easy (famous last words?). Next level will be to have the agent interact directly with the GUI, check what is being displayed, and possibly click on buttons when there are no commands to perform specific tasks. There are existing MCPs that I hope will make this feasible.

Cheers, Alexis

On Wed, Oct 15, 2025 at 7:12 PM Tom Goddard <goddard@sonic.net <mailto:goddard@sonic.net>> wrote:

...

Hi Alexis,

The UCSF ChimeraX team has not looked at using ChimeraX as an AI agent or at Model Context Protocol (MCP). Your links to github repositories that have tried to hook up AI agents to ChimeraX with MCP were a surprise to me. It would be cool to see a video using an AI agent with ChimeraX.

Tom

...

On Oct 15, 2025, at 6:29 PM, Alexis Rohou via ChimeraX-users <chimerax-users@cgl.ucsf.edu <mailto:chimerax-users@cgl.ucsf.edu>> wrote:

Hi all,

I would like to use ChimeraX via an agent. Quick googling suggests I'm not the first person to think of this (here <https://github.com/chatmol/molecule-mcp>, here <https://github.com/GDAmitha/chimerax-alphafold-mcp>), but before I dive in I thought I'd check - anyone else actively working on this? Or maybe you have worked on it and hit a roadblock?

Cheers, Alexis _______________________________________________ ChimeraX-users mailing list -- chimerax-users@cgl.ucsf.edu <mailto:chimerax-users@cgl.ucsf.edu> To unsubscribe send an email to chimerax-users-leave@cgl.ucsf.edu <mailto:chimerax-users-leave@cgl.ucsf.edu> Archives: https://mail.cgl.ucsf.edu/mailman/archives/list/chimerax-users@cgl.ucsf.edu/

_______________________________________________ ChimeraX-users mailing list -- chimerax-users@cgl.ucsf.edu To unsubscribe send an email to chimerax-users-leave@cgl.ucsf.edu Archives: https://mail.cgl.ucsf.edu/mailman/archives/list/chimerax-users@cgl.ucsf.edu/

Hi Alexis, Thanks for the videos! I am amazed at how well Claude handled ChimeraX and my example queries. A key aspect I didn't understand until you made these videos is that when Claude / MCP sends a command to ChimeraX it gets back the JSON response which includes what was written to the Log. So it sees when the command generated an error, and then it tries to fix it. Wow, and does it ever try! I was dazzled by the number of different approaches it took to my final question about how many hydrogen bonds fentanyl makes with the opioid receptor. Zach on the UCSF ChimeraX team setup Claude with MCP and we ran the opioid example here to get a better look. I was amazed in your video that Claude figured out which chain was the anti-body by asking ChimeraX for the sequences of the chains and then identifying which sequence looked like an antibody. The PDB data does not say "antibody". Likewise the PDB entry 8ef5 identifies fentanyl as chemical component code :7v7 and iupac name N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide output to the Log that Claude got as json and figured out that was fentanyl. Very nice how Claude heavily uses ChimeraX command output. Claude was often trying the "info" ChimeraX command to get more knowledge about the atomic structures. Of course, it was also stunning how simple things eluded it that no human would trip over. The "hbond" command reported "0 hydrogen bonds found" and yet Claude tried heroically to count the hydrogen bonds with many commands. And Claude hid the entire opioid structure so nothing was shown and of course was oblivious because it cannot see the image of the graphics is black. Or maybe MCP is able to capture an image of the application. My impression is that ChimeraX is remarkably well suited for AI agent control since everything can be done by commands, the command documentation is extremely detailed thanks to Elaine in our lab, and ChimeraX gives JSON feedback on the results of every command. One way ChimeraX is not ideal for agents is that Claude often tried old Chimera command syntax and has a hard time distinguishing online information about the two different programs Chimera and ChimeraX. Humans have the same problem. I agree that if we study some of the failure modes we can probably make Claude / MCP work better with ChimeraX. Claude queried ChimeraX with the info command many times. I think if we exposed more of the PDB human readable text annotations through the info command it would help Claude connect what we request in our typed prompts to the atomic structures. Tom

On Oct 16, 2025, at 1:09 PM, Alexis Rohou via ChimeraX-users <chimerax-users@cgl.ucsf.edu> wrote:

Hi Tom,

Thanks for suggesting test scenarios. See the video captures below. Basically, it can't quite succeed without some help. The basic thing is that I should probably give it a "recipe" for getting the chain annotations at the command line (what would you suggest?). In the case of the opioid receptor it also confused itself and hid all the chains so I had to tell it about that. This is why I think having visual feedback would be very valuable (also, to click on buttons when setting up ISOLDE, which doesn't have every function available at the command line).

Ntca (no help; it selects the wrong chain)  251016_chimerax_mcp_demo_ntca_tf_only.mov <https://drive.google.com/open?id=1n8ZCuccdresydxzGcxu8vZPh1bmbIJyb> Ntca (with help - I pointed it to the correct chains, asked it to double-check but I'm not sure it really double-checked or just blindly followed by hint):

 251016_chimerax_mcp_demo_ntca_tf_only_with_help.mov <https://drive.google.com/open?id=1NOL33chXvZUyp_MEpUiyUyJ21B4DvxMV> Opioid receptor (it needed my help there because early on it hid all the chains):

 251016_chimerax_mcp_demo_fenta_OR_with_help.mov <https://drive.google.com/open?id=15vBfS-BqDwiDx8YruvTWP9n1mpFKTywD>

Note that all I've told the MCP so far is how to start, stop chimerax, check if it's still running, list sessions that are running, and how to submit commands. I have given it no additional context to help it use the commands properly (the obvious thing to do would be to tell it about the "help" and "usage" commands, and to point it to the docs). So any success at all is from the LLM's baked-in training.

I think by studying a few failure modes and giving it tools to help it work things out, it should work pretty well, eventually.

Cheers, Alexis

On Thu, Oct 16, 2025 at 10:16 AM Tom Goddard <goddard@sonic.net <mailto:goddard@sonic.net>> wrote:

...

Hi Alexis,

Beautiful! You and AI are in charge of making our end-of-year ChimeraX holiday card!

I'm impressed Claude got the right ChimeraX commands. A user on the ChimeraX mailing list several days ago asked about how to color a structure red and said he tried many proposals from ChatGPT and none worked. (They were all using old Chimera syntax "color red #1" instead of ChimeraX "color #1 red").

My first thought is when does this fail. What if you try a more realistic use case? For example,

Show me trascription factor Ntca in pdb 8h40 I'd like to see just the trascription factor bound to the DNA without the polymerase Could you show those in ribbon style without atoms

Or how about

I'd like to look at how fentanyl interacts with the opioid receptor, PDB 8ef5 Could you hide the G proteins? Also hide the antibody. Show the receptor as ribbon Show just one copy of the receptor Can you show the protein residues near fentanyl in stick style Can you show hydrogen bonds between fentanyl and the protein? How many are there?

If the Claude MCP agent could do this I would be blown away.

Regarding having the agent control the ChimeraX GUI (push buttons, use menus) when there are no equivalent commands, I think that is not too necessary with ChimeraX because almost every GUI actions has an equivalent command and those commands are echoed to the ChimeraX Log panel, so it is even pretty easy to learn the equivalent commands.

Tom

...

On Oct 15, 2025, at 10:25 PM, Alexis Rohou via ChimeraX-users <chimerax-users@cgl.ucsf.edu <mailto:chimerax-users@cgl.ucsf.edu>> wrote:

Hi Tom,

I mocked something up quickly. See demos below, where I'm using Cursor as the MCP client and agent with Claude 4.5 Sonnet as the LLM:

Demo 0 <https://drive.google.com/file/d/1yAhb9fV6iQHYakqz5U50wg9lEGeYIPG2/view?usp=d...> (start ChimeraX, open a pdb, color it) Demo 1 <https://drive.google.com/file/d/1fNHQX9u7uWxYMVcPFTlCLQkCO2HL_2eS/view?usp=d...> (change colors) Demo 2 <https://drive.google.com/file/d/1fy5dGjq5e9dnT68k5eZ8RtZUmRWSC-hd/view?usp=d...> (change colors again, the JA version)

Curious to hear if anyone else is working on something similar. I think getting commands to work nicely should be easy (famous last words?). Next level will be to have the agent interact directly with the GUI, check what is being displayed, and possibly click on buttons when there are no commands to perform specific tasks. There are existing MCPs that I hope will make this feasible.

Cheers, Alexis

On Wed, Oct 15, 2025 at 7:12 PM Tom Goddard <goddard@sonic.net <mailto:goddard@sonic.net>> wrote:

...

Hi Alexis,

The UCSF ChimeraX team has not looked at using ChimeraX as an AI agent or at Model Context Protocol (MCP). Your links to github repositories that have tried to hook up AI agents to ChimeraX with MCP were a surprise to me. It would be cool to see a video using an AI agent with ChimeraX.

Tom

...

On Oct 15, 2025, at 6:29 PM, Alexis Rohou via ChimeraX-users <chimerax-users@cgl.ucsf.edu <mailto:chimerax-users@cgl.ucsf.edu>> wrote:

Hi all,

I would like to use ChimeraX via an agent. Quick googling suggests I'm not the first person to think of this (here <https://github.com/chatmol/molecule-mcp>, here <https://github.com/GDAmitha/chimerax-alphafold-mcp>), but before I dive in I thought I'd check - anyone else actively working on this? Or maybe you have worked on it and hit a roadblock?

Cheers, Alexis _______________________________________________ ChimeraX-users mailing list -- chimerax-users@cgl.ucsf.edu <mailto:chimerax-users@cgl.ucsf.edu> To unsubscribe send an email to chimerax-users-leave@cgl.ucsf.edu <mailto:chimerax-users-leave@cgl.ucsf.edu> Archives: https://mail.cgl.ucsf.edu/mailman/archives/list/chimerax-users@cgl.ucsf.edu/

_______________________________________________ ChimeraX-users mailing list -- chimerax-users@cgl.ucsf.edu <mailto:chimerax-users@cgl.ucsf.edu> To unsubscribe send an email to chimerax-users-leave@cgl.ucsf.edu <mailto:chimerax-users-leave@cgl.ucsf.edu> Archives: https://mail.cgl.ucsf.edu/mailman/archives/list/chimerax-users@cgl.ucsf.edu/

_______________________________________________ ChimeraX-users mailing list -- chimerax-users@cgl.ucsf.edu To unsubscribe send an email to chimerax-users-leave@cgl.ucsf.edu Archives: https://mail.cgl.ucsf.edu/mailman/archives/list/chimerax-users@cgl.ucsf.edu/

Hi Zach and Tom, Glad you're excited! I managed to improve things a lot by adding a new method to my chimerax mcp tool (see below my signature) to leverage the info command when it needs to identify specific chains. Now it doesn't need help to identify the correct chain! But it still gets confused by the show/hide syntax. Of course for now it is completely blind, so it doesn't even notice that it has hidden everything. I think I'd like to try to leverage an MCP server such as this one <https://github.com/kitfactory/PyMCPAutoGUI> to help with this. That way the agent could check what the chimerax window looks like after hiding/showing things. I really like the idea of having the MCP server ship as part of ChimeraX rather than building my own. So today for the first time I am attempting to build ChimeraX from source (I see mcp_server showed up just now when I pulled from your repo). Do questions about ChimeraX development also go to this mailing list, or should I email privately with those? Cheers, Alexis async def get_chimerax_chain_description( session_id: str, model_spec: str = "#1" ) -> Dict[str, Any]: """ Get detailed information about chains in a ChimeraX model This is useful for identifying which chain corresponds to which protein, especially in multi-chain structures. It runs 'info chains' to get chain IDs, then 'info chains attribute description' to get the descriptive text for each chain. According to ChimeraX documentation, the description attribute contains: "descriptive text shown in the status line upon mouseover of the chain" Args: session_id: ID of the session to use model_spec: Model specifier (e.g., "#1", "#2", default: "#1") Returns: Dictionary with chain information including: - chains: List of chain dictionaries with chain_id and description - model_spec: The model that was queried - formatted_output: Human-readable formatted chain information """ if session_id not in _active_sessions: return { 'success': False, 'error': f"Session {session_id} not found", 'available_sessions': list(_active_sessions.keys()) } session = _active_sessions[session_id] # Get chain information using info chains with specific attributes # First get chain IDs command_ids = f"info chains {model_spec}" result_ids = await session.run_command(command_ids) if not result_ids['success']: return result_ids # Parse chain IDs from the output log_messages_ids = result_ids.get('raw_response', {}).get('log messages', {} ) info_messages_ids = log_messages_ids.get('info', []) chain_ids_output = '\n'.join(info_messages_ids) # Extract chain IDs (format is typically "chain_id" per line) chain_ids = [] for line in chain_ids_output.split('\n'): line = line.strip() if line and not line.startswith('#') and len(line) <= 5: # Chain IDs are short chain_ids.append(line) # Now get descriptions for all chains command_desc = f"info chains {model_spec} attribute description" result_desc = await session.run_command(command_desc) if not result_desc['success']: # Fall back to basic chain info return { 'success': True, 'model_spec': model_spec, 'chains': [{'chain_id': cid, 'description': 'N/A'} for cid in chain_ids], 'formatted_output': f"Chain IDs for model {model_spec}:\n" + '\n'.join( chain_ids), 'message': f"Found {len(chain_ids)} chains but could not retrieve descriptions" } # Parse descriptions # ChimeraX returns data in 'note' field of log messages, not 'info'! log_messages_desc = result_desc.get('raw_response', {}).get('log messages', {}) note_messages_desc = log_messages_desc.get('note', []) # The chain info is typically in the second element of the note array descriptions_output = '\n'.join(note_messages_desc) # Parse the output - format is: # chain id /A description "DNA-directed RNA polymerase subunit beta" # chain id /X description NtcA chain_data = [] for line in descriptions_output.split('\n'): line = line.strip() if not line or not line.startswith('chain id'): continue # Parse format: chain id /A description "..." # Remove quotes if present if 'description' in line: parts = line.split('description', 1) if len(parts) == 2: # Extract chain ID from "chain id /A" chain_part = parts[0].strip() if '/' in chain_part: chain_id = chain_part.split('/')[-1].strip() else: chain_id = chain_part.replace('chain id', '').strip() # Extract description, removing quotes description = parts[1].strip().strip('"') chain_data.append({ 'chain_id': chain_id, 'description': description }) # If we didn't get descriptions but have chain IDs, use those if not chain_data and chain_ids: chain_data = [{'chain_id': cid, 'description': 'N/A'} for cid in chain_ids] # Build formatted output formatted_output = f"Chain information for model {model_spec}\n\n" if chain_data: formatted_output += f"Found {len(chain_data)} chain(s):\n\n" for chain in chain_data: formatted_output += f"Chain {chain['chain_id']}: {chain['description']}\n" else: formatted_output += "No chain information available.\n" formatted_output += f"\nRaw output:\n{chain_ids_output}\n{ descriptions_output}" return { 'success': True, 'model_spec': model_spec, 'chains': chain_data if chain_data else None, 'formatted_output': formatted_output, 'raw_chain_ids': chain_ids_output, 'raw_descriptions': descriptions_output, 'message': formatted_output } On Thu, Oct 16, 2025 at 3:55 PM Zach Pearson <z.pearson9@gmail.com> wrote:

I was so excited to see this working that I had to get it up and running locally to play around with it. I hope to have it shipped to users soon. Ideally a bundle would be able to automatically install the node prerequisite @modelcontextprotocol/sdk and then guide users through setting things up with their AI tool of choice.

— Zach

...

On 16 Oct 2025, at 15:44, Tom Goddard via ChimeraX-users < chimerax-users@cgl.ucsf.edu> wrote:

Hi Alexis,

Thanks for the videos! I am amazed at how well Claude handled ChimeraX and my example queries. A key aspect I didn't understand until you made these videos is that when Claude / MCP sends a command to ChimeraX it gets back the JSON response which includes what was written to the Log. So it sees when the command generated an error, and then it tries to fix it. Wow, and does it ever try! I was dazzled by the number of different approaches it took to my final question about how many hydrogen bonds fentanyl makes with the opioid receptor.

Zach on the UCSF ChimeraX team setup Claude with MCP and we ran the opioid example here to get a better look. I was amazed in your video that Claude figured out which chain was the anti-body by asking ChimeraX for the sequences of the chains and then identifying which sequence looked like an antibody. The PDB data does not say "antibody". Likewise the PDB entry 8ef5 identifies fentanyl as chemical component code :7v7 and iupac name N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide output to the Log that Claude got as json and figured out that was fentanyl. Very nice how Claude heavily uses ChimeraX command output. Claude was often trying the "info" ChimeraX command to get more knowledge about the atomic structures.

Of course, it was also stunning how simple things eluded it that no human would trip over. The "hbond" command reported "0 hydrogen bonds found" and yet Claude tried heroically to count the hydrogen bonds with many commands. And Claude hid the entire opioid structure so nothing was shown and of course was oblivious because it cannot see the image of the graphics is black. Or maybe MCP is able to capture an image of the application.

My impression is that ChimeraX is remarkably well suited for AI agent control since everything can be done by commands, the command documentation is extremely detailed thanks to Elaine in our lab, and ChimeraX gives JSON feedback on the results of every command. One way ChimeraX is not ideal for agents is that Claude often tried old Chimera command syntax and has a hard time distinguishing online information about the two different programs Chimera and ChimeraX. Humans have the same problem.

I agree that if we study some of the failure modes we can probably make Claude / MCP work better with ChimeraX. Claude queried ChimeraX with the info command many times. I think if we exposed more of the PDB human readable text annotations through the info command it would help Claude connect what we request in our typed prompts to the atomic structures.

Tom

...

On Oct 16, 2025, at 1:09 PM, Alexis Rohou via ChimeraX-users < chimerax-users@cgl.ucsf.edu> wrote:

Hi Tom,

Thanks for suggesting test scenarios. See the video captures below. Basically, it can't quite succeed without some help. The basic thing is that I should probably give it a "recipe" for getting the chain annotations at the command line (what would you suggest?). In the case of the opioid receptor it also confused itself and hid all the chains so I had to tell it about that. This is why I think having visual feedback would be very valuable (also, to click on buttons when setting up ISOLDE, which doesn't have every function available at the command line).

Ntca (no help; it selects the wrong chain) 251016_chimerax_mcp_demo_ntca_tf_only.mov

Ntca (with help - I pointed it to the correct chains, asked it to double-check but I'm not sure it really double-checked or just blindly followed by hint):

251016_chimerax_mcp_demo_ntca_tf_only_with_help.mov

Opioid receptor (it needed my help there because early on it hid all the chains):

251016_chimerax_mcp_demo_fenta_OR_with_help.mov

Note that all I've told the MCP so far is how to start, stop chimerax, check if it's still running, list sessions that are running, and how to submit commands. I have given it no additional context to help it use the commands properly (the obvious thing to do would be to tell it about the "help" and "usage" commands, and to point it to the docs). So any success at all is from the LLM's baked-in training.

I think by studying a few failure modes and giving it tools to help it work things out, it should work pretty well, eventually.

Cheers, Alexis

On Thu, Oct 16, 2025 at 10:16 AM Tom Goddard <goddard@sonic.net> wrote: Hi Alexis,

Beautiful! You and AI are in charge of making our end-of-year ChimeraX holiday card!

I'm impressed Claude got the right ChimeraX commands. A user on the ChimeraX mailing list several days ago asked about how to color a structure red and said he tried many proposals from ChatGPT and none worked. (They were all using old Chimera syntax "color red #1" instead of ChimeraX "color #1 red").

My first thought is when does this fail. What if you try a more realistic use case? For example,

Show me trascription factor Ntca in pdb 8h40 I'd like to see just the trascription factor bound to the DNA without the polymerase Could you show those in ribbon style without atoms

Or how about

I'd like to look at how fentanyl interacts with the opioid receptor, PDB 8ef5 Could you hide the G proteins? Also hide the antibody. Show the receptor as ribbon Show just one copy of the receptor Can you show the protein residues near fentanyl in stick style Can you show hydrogen bonds between fentanyl and the protein? How many are there?

If the Claude MCP agent could do this I would be blown away.

Regarding having the agent control the ChimeraX GUI (push buttons, use menus) when there are no equivalent commands, I think that is not too necessary with ChimeraX because almost every GUI actions has an equivalent command and those commands are echoed to the ChimeraX Log panel, so it is even pretty easy to learn the equivalent commands.

Tom

...

On Oct 15, 2025, at 10:25 PM, Alexis Rohou via ChimeraX-users < chimerax-users@cgl.ucsf.edu> wrote:

Hi Tom,

I mocked something up quickly. See demos below, where I'm using Cursor as the MCP client and agent with Claude 4.5 Sonnet as the LLM:

Demo 0 (start ChimeraX, open a pdb, color it) Demo 1 (change colors) Demo 2 (change colors again, the JA version)

Curious to hear if anyone else is working on something similar. I think getting commands to work nicely should be easy (famous last words?). Next level will be to have the agent interact directly with the GUI, check what is being displayed, and possibly click on buttons when there are no commands to perform specific tasks. There are existing MCPs that I hope will make this feasible.

Cheers, Alexis

On Wed, Oct 15, 2025 at 7:12 PM Tom Goddard <goddard@sonic.net> wrote: Hi Alexis,

The UCSF ChimeraX team has not looked at using ChimeraX as an AI agent or at Model Context Protocol (MCP). Your links to github repositories that have tried to hook up AI agents to ChimeraX with MCP were a surprise to me. It would be cool to see a video using an AI agent with ChimeraX.

Tom

...

On Oct 15, 2025, at 6:29 PM, Alexis Rohou via ChimeraX-users < chimerax-users@cgl.ucsf.edu> wrote:

Hi all,

I would like to use ChimeraX via an agent. Quick googling suggests I'm not the first person to think of this (here, here), but before I dive in I thought I'd check - anyone else actively working on this? Or maybe you have worked on it and hit a roadblock?

Cheers, Alexis _______________________________________________ ChimeraX-users mailing list -- chimerax-users@cgl.ucsf.edu To unsubscribe send an email to chimerax-users-leave@cgl.ucsf.edu Archives: https://mail.cgl.ucsf.edu/mailman/archives/list/chimerax-users@cgl.ucsf.edu/

_______________________________________________ ChimeraX-users mailing list -- chimerax-users@cgl.ucsf.edu To unsubscribe send an email to chimerax-users-leave@cgl.ucsf.edu Archives: https://mail.cgl.ucsf.edu/mailman/archives/list/chimerax-users@cgl.ucsf.edu/

_______________________________________________ ChimeraX-users mailing list -- chimerax-users@cgl.ucsf.edu To unsubscribe send an email to chimerax-users-leave@cgl.ucsf.edu Archives: https://mail.cgl.ucsf.edu/mailman/archives/list/chimerax-users@cgl.ucsf.edu/

_______________________________________________ ChimeraX-users mailing list -- chimerax-users@cgl.ucsf.edu To unsubscribe send an email to chimerax-users-leave@cgl.ucsf.edu Archives: https://mail.cgl.ucsf.edu/mailman/archives/list/chimerax-users@cgl.ucsf.edu/

Hi all, I have made quite a bit of progress since last week. For now, my work on the ChimeraX MCP bridge lives in a branch on my fork <https://github.com/arohou/ChimeraX/tree/mcp-bridge-collab>, but I will create a pull request for it later today or tomorrow so it should land in the daily builds soon. Below are three demos, two of which use the exact prompts that Tom had suggested. As you will see, the agent is now much more reliably and efficiently performing the tasks I set it. At a high level, here are the main changes I made to get this to work: - Removed all the MCP resources and MCP prompts, which were completely ignored by both agents I tried (Cursor and Claude) - Re-wrote, tuned and iteratively improved the headers of each of the tools. These instructions are all loaded at runtime when the agent first accesses the MCP server, and they essentially constitute the context that the LLM then operates in. Together they are essentially a glorified version of prompt engineering. And it took quite a bit of engineering to tune these instructions so that the agent would heed them. - When the agent makes a syntax error with atomspec (one of the most common failure modes) it is told to request detailed guidance; if it fails a few times that way it eventually takes the hint, requests the doc (which it then receives as markdown - I wrote a condensed version of the doc page for atomspec), parses it and then effectively self corrects (you can see this happen at the 54s mark in the MuOpioid demo). - The MCP now reliably returns everything that's printed out in the log as well as return values from each command. This took a while to get right because different commands return values and print to log in slightly different ways it seems (I didn't really get to the bottom of that to be honest) - I wrote a dedicated MCP tool to show and hide atomspecs. This is essentially an abstraction layer between the agent and the show/hide commands. In my hands this was absolutely necessary - without it, the agent forever confused itself about how to show and hide things reliably. I now strictly forbid the agent from using the show/hide commands directly and thankfully it's been obedient thus far. So, here are the demos: (1) NtcA - video <https://drive.google.com/file/d/14bzNgZK_bpvtlcFhVjlEWVCQNEEuoBhQ/view?usp=d...>

Show me trascription factor Ntca in pdb 8h40 I'd like to see just the trascription factor bound to the DNA without the polymerase Could you show those in ribbon style without atoms

This one works well every single time, as far as I can tell. Nice and simple. This started working reliably before I'd even implemented all of the changes described above. (2) Mu-opioid receptor - video <https://drive.google.com/file/d/1B4WmaXXDKPdCCTe-iUde9NdNnimqr4Uk/view?usp=d...>

I'd like to look at how fentanyl interacts with the opioid receptor, PDB 8ef5 Could you hide the G proteins? Also hide the antibody. Show the receptor as ribbon Show just one copy of the receptor Can you show the protein residues near fentanyl in stick style Can you show hydrogen bonds between fentanyl and the protein? How many are there?

This one was much more challenging. To get this to work, I made easier versions of the prompt which were much more explicit about what it should do and in what order. This helped me debug one failure mode at a time, but once I had done all that debugging, I was able to go back to Tom's original prompt and it does a good job of it, almost every single time. Some of the remaining failure modes are that it will sometimes forget to hide some atoms (which are spheres at the beginning); some other times it will show both fentanyl molecules, rather than just the one bound to the single copy of the receptor it selected. But most of the time, it gets things right. (3) ER and giredestrant - video <https://drive.google.com/file/d/1nQci8EmhGIqE9_bI4ioSQ1kRCOWUSV8V/view?usp=d...>

open pdb 7msa and show me one of the estrogen receptors, focusing on its bound giredestrant ligand

This one I came up with. It has two copies of the receptor, each with two chains, so for a while the agent was confused. The current version of the MCP has the agent getting this right most of the time, but you'll see in the video that it doesn't do a great job of showing the binding pocket residues, because rather than selecting residues near the ligand, it selects atoms, so you end up with floating atoms. I think I will give it guidance on how to depict small molecule binding pockets to make it better at that. Cheers, Alexis On Thu, Oct 16, 2025 at 9:51 PM Zach Pearson <z.pearson9@gmail.com> wrote:

Hi Alexis,

Awesome!

Feel free to email chimerax-users with development questions. We regularly help bundle developers on this mailing list and we don’t ask them to email chimerax-programmers.

You’ll probably find that mcp_server is not installed when your build finishes. I didn’t add it to the build script so that it wouldn’t go into the daily build yet. When your build finishes, run

make -C src/bundles/mcp_server install

From the root directory to get it. Alternatively, install it in editable mode

make -C src/bundles/mcp_server install-editable

So that you can edit Python files and see changes reflected upon restarting ChimeraX, without reinstalling the bundle (reinstalling would still be necessary if you changed pyproject.toml)

I “wrote” that code (I made Claude Code do it), so it may turn out that your solution is better than mine. Feel free to open PRs at https://www.github.com/RBVI/ChimeraX

We have developer documentation at https://www.rbvi.ucsf.edu/chimerax/docs/devel/index.html and our page about building ChimeraX is at https://www.rbvi.ucsf.edu/chimerax/docs/devel/building.html

— Zach

...

On 16 Oct 2025, at 21:41, Alexis Rohou <a.rohou@gmail.com> wrote:

Hi Zach and Tom,

Glad you're excited!

I managed to improve things a lot by adding a new method to my chimerax mcp tool (see below my signature) to leverage the info command when it needs to identify specific chains. Now it doesn't need help to identify the correct chain! But it still gets confused by the show/hide syntax. Of course for now it is completely blind, so it doesn't even notice that it has hidden everything. I think I'd like to try to leverage an MCP server such as this one to help with this. That way the agent could check what the chimerax window looks like after hiding/showing things.

I really like the idea of having the MCP server ship as part of ChimeraX rather than building my own. So today for the first time I am attempting to build ChimeraX from source (I see mcp_server showed up just now when I pulled from your repo). Do questions about ChimeraX development also go to this mailing list, or should I email privately with those?

Cheers, Alexis

async def get_chimerax_chain_description( session_id: str, model_spec: str = "#1" ) -> Dict[str, Any]: """ Get detailed information about chains in a ChimeraX model This is useful for identifying which chain corresponds to which protein, especially in multi-chain structures. It runs 'info chains' to get chain IDs, then 'info chains attribute description' to get the descriptive text for each chain. According to ChimeraX documentation, the description attribute contains: "descriptive text shown in the status line upon mouseover of the chain" Args: session_id: ID of the session to use model_spec: Model specifier (e.g., "#1", "#2", default: "#1") Returns: Dictionary with chain information including: - chains: List of chain dictionaries with chain_id and description - model_spec: The model that was queried - formatted_output: Human-readable formatted chain information """ if session_id not in _active_sessions: return { 'success': False, 'error': f"Session {session_id} not found", 'available_sessions': list(_active_sessions.keys()) } session = _active_sessions[session_id] # Get chain information using info chains with specific attributes # First get chain IDs command_ids = f"info chains {model_spec}" result_ids = await session.run_command(command_ids) if not result_ids['success']: return result_ids # Parse chain IDs from the output log_messages_ids = result_ids.get('raw_response', {}).get('log messages', {}) info_messages_ids = log_messages_ids.get('info', []) chain_ids_output = '\n'.join(info_messages_ids) # Extract chain IDs (format is typically "chain_id" per line) chain_ids = [] for line in chain_ids_output.split('\n'): line = line.strip() if line and not line.startswith('#') and len(line) <= 5: # Chain IDs are short chain_ids.append(line) # Now get descriptions for all chains command_desc = f"info chains {model_spec} attribute description" result_desc = await session.run_command(command_desc) if not result_desc['success']: # Fall back to basic chain info return { 'success': True, 'model_spec': model_spec, 'chains': [{'chain_id': cid, 'description': 'N/A'} for cid in chain_ids], 'formatted_output': f"Chain IDs for model {model_spec}:\n" + '\n'.join(chain_ids), 'message': f"Found {len(chain_ids)} chains but could not retrieve descriptions" } # Parse descriptions # ChimeraX returns data in 'note' field of log messages, not 'info'! log_messages_desc = result_desc.get('raw_response', {}).get('log messages', {}) note_messages_desc = log_messages_desc.get('note', []) # The chain info is typically in the second element of the note array descriptions_output = '\n'.join(note_messages_desc) # Parse the output - format is: # chain id /A description "DNA-directed RNA polymerase subunit beta" # chain id /X description NtcA chain_data = [] for line in descriptions_output.split('\n'): line = line.strip() if not line or not line.startswith('chain id'): continue # Parse format: chain id /A description "..." # Remove quotes if present if 'description' in line: parts = line.split('description', 1) if len(parts) == 2: # Extract chain ID from "chain id /A" chain_part = parts[0].strip() if '/' in chain_part: chain_id = chain_part.split('/')[-1].strip() else: chain_id = chain_part.replace('chain id', '').strip() # Extract description, removing quotes description = parts[1].strip().strip('"') chain_data.append({ 'chain_id': chain_id, 'description': description }) # If we didn't get descriptions but have chain IDs, use those if not chain_data and chain_ids: chain_data = [{'chain_id': cid, 'description': 'N/A'} for cid in chain_ids] # Build formatted output formatted_output = f"Chain information for model {model_spec}\n\n" if chain_data: formatted_output += f"Found {len(chain_data)} chain(s):\n\n" for chain in chain_data: formatted_output += f"Chain {chain['chain_id']}: {chain['description']}\n" else: formatted_output += "No chain information available.\n" formatted_output += f"\nRaw output:\n{chain_ids_output}\n{descriptions_output}" return { 'success': True, 'model_spec': model_spec, 'chains': chain_data if chain_data else None, 'formatted_output': formatted_output, 'raw_chain_ids': chain_ids_output, 'raw_descriptions': descriptions_output, 'message': formatted_output }

On Thu, Oct 16, 2025 at 3:55 PM Zach Pearson <z.pearson9@gmail.com> wrote: I was so excited to see this working that I had to get it up and running locally to play around with it. I hope to have it shipped to users soon. Ideally a bundle would be able to automatically install the node prerequisite @modelcontextprotocol/sdk and then guide users through setting things up with their AI tool of choice.

— Zach

...

On 16 Oct 2025, at 15:44, Tom Goddard via ChimeraX-users < chimerax-users@cgl.ucsf.edu> wrote:

Hi Alexis,

Thanks for the videos! I am amazed at how well Claude handled ChimeraX and my example queries. A key aspect I didn't understand until you made these videos is that when Claude / MCP sends a command to ChimeraX it gets back the JSON response which includes what was written to the Log. So it sees when the command generated an error, and then it tries to fix it. Wow, and does it ever try! I was dazzled by the number of different approaches it took to my final question about how many hydrogen bonds fentanyl makes with the opioid receptor.

Zach on the UCSF ChimeraX team setup Claude with MCP and we ran the opioid example here to get a better look. I was amazed in your video that Claude figured out which chain was the anti-body by asking ChimeraX for the sequences of the chains and then identifying which sequence looked like an antibody. The PDB data does not say "antibody". Likewise the PDB entry 8ef5 identifies fentanyl as chemical component code :7v7 and iupac name N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide output to the Log that Claude got as json and figured out that was fentanyl. Very nice how Claude heavily uses ChimeraX command output. Claude was often trying the "info" ChimeraX command to get more knowledge about the atomic structures.

Of course, it was also stunning how simple things eluded it that no human would trip over. The "hbond" command reported "0 hydrogen bonds found" and yet Claude tried heroically to count the hydrogen bonds with many commands. And Claude hid the entire opioid structure so nothing was shown and of course was oblivious because it cannot see the image of the graphics is black. Or maybe MCP is able to capture an image of the application.

My impression is that ChimeraX is remarkably well suited for AI agent control since everything can be done by commands, the command documentation is extremely detailed thanks to Elaine in our lab, and ChimeraX gives JSON feedback on the results of every command. One way ChimeraX is not ideal for agents is that Claude often tried old Chimera command syntax and has a hard time distinguishing online information about the two different programs Chimera and ChimeraX. Humans have the same problem.

I agree that if we study some of the failure modes we can probably make Claude / MCP work better with ChimeraX. Claude queried ChimeraX with the info command many times. I think if we exposed more of the PDB human readable text annotations through the info command it would help Claude connect what we request in our typed prompts to the atomic structures.

Tom

...

On Oct 16, 2025, at 1:09 PM, Alexis Rohou via ChimeraX-users < chimerax-users@cgl.ucsf.edu> wrote:

Hi Tom,

Thanks for suggesting test scenarios. See the video captures below. Basically, it can't quite succeed without some help. The basic thing is that I should probably give it a "recipe" for getting the chain annotations at the command line (what would you suggest?). In the case of the opioid receptor it also confused itself and hid all the chains so I had to tell it about that. This is why I think having visual feedback would be very valuable (also, to click on buttons when setting up ISOLDE, which doesn't have every function available at the command line).

Ntca (no help; it selects the wrong chain) 251016_chimerax_mcp_demo_ntca_tf_only.mov

Ntca (with help - I pointed it to the correct chains, asked it to double-check but I'm not sure it really double-checked or just blindly followed by hint):

251016_chimerax_mcp_demo_ntca_tf_only_with_help.mov

Opioid receptor (it needed my help there because early on it hid all the chains):

251016_chimerax_mcp_demo_fenta_OR_with_help.mov

Note that all I've told the MCP so far is how to start, stop chimerax, check if it's still running, list sessions that are running, and how to submit commands. I have given it no additional context to help it use the commands properly (the obvious thing to do would be to tell it about the "help" and "usage" commands, and to point it to the docs). So any success at all is from the LLM's baked-in training.

I think by studying a few failure modes and giving it tools to help it work things out, it should work pretty well, eventually.

Cheers, Alexis

On Thu, Oct 16, 2025 at 10:16 AM Tom Goddard <goddard@sonic.net> wrote: Hi Alexis,

Beautiful! You and AI are in charge of making our end-of-year ChimeraX holiday card!

I'm impressed Claude got the right ChimeraX commands. A user on the ChimeraX mailing list several days ago asked about how to color a structure red and said he tried many proposals from ChatGPT and none worked. (They were all using old Chimera syntax "color red #1" instead of ChimeraX "color #1 red").

My first thought is when does this fail. What if you try a more realistic use case? For example,

Show me trascription factor Ntca in pdb 8h40 I'd like to see just the trascription factor bound to the DNA without the polymerase Could you show those in ribbon style without atoms

Or how about

I'd like to look at how fentanyl interacts with the opioid receptor, PDB 8ef5 Could you hide the G proteins? Also hide the antibody. Show the receptor as ribbon Show just one copy of the receptor Can you show the protein residues near fentanyl in stick style Can you show hydrogen bonds between fentanyl and the protein? How many are there?

If the Claude MCP agent could do this I would be blown away.

Regarding having the agent control the ChimeraX GUI (push buttons, use menus) when there are no equivalent commands, I think that is not too necessary with ChimeraX because almost every GUI actions has an equivalent command and those commands are echoed to the ChimeraX Log panel, so it is even pretty easy to learn the equivalent commands.

Tom

...

On Oct 15, 2025, at 10:25 PM, Alexis Rohou via ChimeraX-users < chimerax-users@cgl.ucsf.edu> wrote:

Hi Tom,

I mocked something up quickly. See demos below, where I'm using Cursor as the MCP client and agent with Claude 4.5 Sonnet as the LLM:

Demo 0 (start ChimeraX, open a pdb, color it) Demo 1 (change colors) Demo 2 (change colors again, the JA version)

Curious to hear if anyone else is working on something similar. I think getting commands to work nicely should be easy (famous last words?). Next level will be to have the agent interact directly with the GUI, check what is being displayed, and possibly click on buttons when there are no commands to perform specific tasks. There are existing MCPs that I hope will make this feasible.

Cheers, Alexis

On Wed, Oct 15, 2025 at 7:12 PM Tom Goddard <goddard@sonic.net> wrote: Hi Alexis,

The UCSF ChimeraX team has not looked at using ChimeraX as an AI agent or at Model Context Protocol (MCP). Your links to github repositories that have tried to hook up AI agents to ChimeraX with MCP were a surprise to me. It would be cool to see a video using an AI agent with ChimeraX.

Tom

...

On Oct 15, 2025, at 6:29 PM, Alexis Rohou via ChimeraX-users < chimerax-users@cgl.ucsf.edu> wrote:

Hi all,

I would like to use ChimeraX via an agent. Quick googling suggests I'm not the first person to think of this (here, here), but before I dive in I thought I'd check - anyone else actively working on this? Or maybe you have worked on it and hit a roadblock?

Cheers, Alexis _______________________________________________ ChimeraX-users mailing list -- chimerax-users@cgl.ucsf.edu To unsubscribe send an email to chimerax-users-leave@cgl.ucsf.edu Archives: https://mail.cgl.ucsf.edu/mailman/archives/list/chimerax-users@cgl.ucsf.edu/

_______________________________________________ ChimeraX-users mailing list -- chimerax-users@cgl.ucsf.edu To unsubscribe send an email to chimerax-users-leave@cgl.ucsf.edu Archives: https://mail.cgl.ucsf.edu/mailman/archives/list/chimerax-users@cgl.ucsf.edu/

_______________________________________________ ChimeraX-users mailing list -- chimerax-users@cgl.ucsf.edu To unsubscribe send an email to chimerax-users-leave@cgl.ucsf.edu Archives: https://mail.cgl.ucsf.edu/mailman/archives/list/chimerax-users@cgl.ucsf.edu/

_______________________________________________ ChimeraX-users mailing list -- chimerax-users@cgl.ucsf.edu To unsubscribe send an email to chimerax-users-leave@cgl.ucsf.edu Archives: https://mail.cgl.ucsf.edu/mailman/archives/list/chimerax-users@cgl.ucsf.edu/

This is the future. Thanks for the demo Alexis. On Sun, Oct 26, 2025 at 10:28 AM Pranav Shah via ChimeraX-users < chimerax-users@cgl.ucsf.edu> wrote:

Super and very exciting! Thanks for building this tool Alexis!

Best, Pranav -- Pranav Shah Postdoctoral Research Fellow.

Division of Structural Biology, Wellcome Trust Centre for Human Genetics, University of Oxford, Roosevelt Drive, Oxford OX3 7BN, UK

On Sun, Oct 26, 2025 at 03:51 Alexis Rohou via ChimeraX-users < chimerax-users@cgl.ucsf.edu> wrote:

...

Hi all,

I have made quite a bit of progress since last week. For now, my work on the ChimeraX MCP bridge lives in a branch on my fork <https://github.com/arohou/ChimeraX/tree/mcp-bridge-collab>, but I will create a pull request for it later today or tomorrow so it should land in the daily builds soon.

Below are three demos, two of which use the exact prompts that Tom had suggested. As you will see, the agent is now much more reliably and efficiently performing the tasks I set it.

At a high level, here are the main changes I made to get this to work: - Removed all the MCP resources and MCP prompts, which were completely ignored by both agents I tried (Cursor and Claude) - Re-wrote, tuned and iteratively improved the headers of each of the tools. These instructions are all loaded at runtime when the agent first accesses the MCP server, and they essentially constitute the context that the LLM then operates in. Together they are essentially a glorified version of prompt engineering. And it took quite a bit of engineering to tune these instructions so that the agent would heed them. - When the agent makes a syntax error with atomspec (one of the most common failure modes) it is told to request detailed guidance; if it fails a few times that way it eventually takes the hint, requests the doc (which it then receives as markdown - I wrote a condensed version of the doc page for atomspec), parses it and then effectively self corrects (you can see this happen at the 54s mark in the MuOpioid demo). - The MCP now reliably returns everything that's printed out in the log as well as return values from each command. This took a while to get right because different commands return values and print to log in slightly different ways it seems (I didn't really get to the bottom of that to be honest) - I wrote a dedicated MCP tool to show and hide atomspecs. This is essentially an abstraction layer between the agent and the show/hide commands. In my hands this was absolutely necessary - without it, the agent forever confused itself about how to show and hide things reliably. I now strictly forbid the agent from using the show/hide commands directly and thankfully it's been obedient thus far.

So, here are the demos:

(1) NtcA - video <https://drive.google.com/file/d/14bzNgZK_bpvtlcFhVjlEWVCQNEEuoBhQ/view?usp=d...>

...

Show me trascription factor Ntca in pdb 8h40 I'd like to see just the trascription factor bound to the DNA without the polymerase Could you show those in ribbon style without atoms

This one works well every single time, as far as I can tell. Nice and simple. This started working reliably before I'd even implemented all of the changes described above.

(2) Mu-opioid receptor - video <https://drive.google.com/file/d/1B4WmaXXDKPdCCTe-iUde9NdNnimqr4Uk/view?usp=d...>

...

I'd like to look at how fentanyl interacts with the opioid receptor, PDB 8ef5 Could you hide the G proteins? Also hide the antibody. Show the receptor as ribbon Show just one copy of the receptor Can you show the protein residues near fentanyl in stick style Can you show hydrogen bonds between fentanyl and the protein? How many are there?

This one was much more challenging. To get this to work, I made easier versions of the prompt which were much more explicit about what it should do and in what order. This helped me debug one failure mode at a time, but once I had done all that debugging, I was able to go back to Tom's original prompt and it does a good job of it, almost every single time. Some of the remaining failure modes are that it will sometimes forget to hide some atoms (which are spheres at the beginning); some other times it will show both fentanyl molecules, rather than just the one bound to the single copy of the receptor it selected. But most of the time, it gets things right.

(3) ER and giredestrant - video <https://drive.google.com/file/d/1nQci8EmhGIqE9_bI4ioSQ1kRCOWUSV8V/view?usp=d...>

...

open pdb 7msa and show me one of the estrogen receptors, focusing on its bound giredestrant ligand

This one I came up with. It has two copies of the receptor, each with two chains, so for a while the agent was confused. The current version of the MCP has the agent getting this right most of the time, but you'll see in the video that it doesn't do a great job of showing the binding pocket residues, because rather than selecting residues near the ligand, it selects atoms, so you end up with floating atoms. I think I will give it guidance on how to depict small molecule binding pockets to make it better at that.

Cheers, Alexis

On Thu, Oct 16, 2025 at 9:51 PM Zach Pearson <z.pearson9@gmail.com> wrote:

...

Hi Alexis,

Awesome!

Feel free to email chimerax-users with development questions. We regularly help bundle developers on this mailing list and we don’t ask them to email chimerax-programmers.

You’ll probably find that mcp_server is not installed when your build finishes. I didn’t add it to the build script so that it wouldn’t go into the daily build yet. When your build finishes, run

make -C src/bundles/mcp_server install

...

From the root directory to get it. Alternatively, install it in editable mode

make -C src/bundles/mcp_server install-editable

So that you can edit Python files and see changes reflected upon restarting ChimeraX, without reinstalling the bundle (reinstalling would still be necessary if you changed pyproject.toml)

I “wrote” that code (I made Claude Code do it), so it may turn out that your solution is better than mine. Feel free to open PRs at https://www.github.com/RBVI/ChimeraX

We have developer documentation at https://www.rbvi.ucsf.edu/chimerax/docs/devel/index.html and our page about building ChimeraX is at https://www.rbvi.ucsf.edu/chimerax/docs/devel/building.html

— Zach

...

On 16 Oct 2025, at 21:41, Alexis Rohou <a.rohou@gmail.com> wrote:

Hi Zach and Tom,

Glad you're excited!

I managed to improve things a lot by adding a new method to my chimerax mcp tool (see below my signature) to leverage the info command when it needs to identify specific chains. Now it doesn't need help to identify the correct chain! But it still gets confused by the show/hide syntax. Of course for now it is completely blind, so it doesn't even notice that it has hidden everything. I think I'd like to try to leverage an MCP server such as this one to help with this. That way the agent could check what the chimerax window looks like after hiding/showing things.

I really like the idea of having the MCP server ship as part of ChimeraX rather than building my own. So today for the first time I am attempting to build ChimeraX from source (I see mcp_server showed up just now when I pulled from your repo). Do questions about ChimeraX development also go to this mailing list, or should I email privately with those?

Cheers, Alexis

async def get_chimerax_chain_description( session_id: str, model_spec: str = "#1" ) -> Dict[str, Any]: """ Get detailed information about chains in a ChimeraX model This is useful for identifying which chain corresponds to which protein, especially in multi-chain structures. It runs 'info chains' to get chain IDs, then 'info chains attribute description' to get the descriptive text for each chain. According to ChimeraX documentation, the description attribute contains: "descriptive text shown in the status line upon mouseover of the chain" Args: session_id: ID of the session to use model_spec: Model specifier (e.g., "#1", "#2", default: "#1") Returns: Dictionary with chain information including: - chains: List of chain dictionaries with chain_id and description - model_spec: The model that was queried - formatted_output: Human-readable formatted chain information """ if session_id not in _active_sessions: return { 'success': False, 'error': f"Session {session_id} not found", 'available_sessions': list(_active_sessions.keys()) } session = _active_sessions[session_id] # Get chain information using info chains with specific attributes # First get chain IDs command_ids = f"info chains {model_spec}" result_ids = await session.run_command(command_ids) if not result_ids['success']: return result_ids # Parse chain IDs from the output log_messages_ids = result_ids.get('raw_response', {}).get('log messages', {}) info_messages_ids = log_messages_ids.get('info', []) chain_ids_output = '\n'.join(info_messages_ids) # Extract chain IDs (format is typically "chain_id" per line) chain_ids = [] for line in chain_ids_output.split('\n'): line = line.strip() if line and not line.startswith('#') and len(line) <= 5: # Chain IDs are short chain_ids.append(line) # Now get descriptions for all chains command_desc = f"info chains {model_spec} attribute description" result_desc = await session.run_command(command_desc) if not result_desc['success']: # Fall back to basic chain info return { 'success': True, 'model_spec': model_spec, 'chains': [{'chain_id': cid, 'description': 'N/A'} for cid in chain_ids], 'formatted_output': f"Chain IDs for model {model_spec}:\n" + '\n'.join(chain_ids), 'message': f"Found {len(chain_ids)} chains but could not retrieve descriptions" } # Parse descriptions # ChimeraX returns data in 'note' field of log messages, not 'info'! log_messages_desc = result_desc.get('raw_response', {}).get('log messages', {}) note_messages_desc = log_messages_desc.get('note', []) # The chain info is typically in the second element of the note array descriptions_output = '\n'.join(note_messages_desc) # Parse the output - format is: # chain id /A description "DNA-directed RNA polymerase subunit beta" # chain id /X description NtcA chain_data = [] for line in descriptions_output.split('\n'): line = line.strip() if not line or not line.startswith('chain id'): continue # Parse format: chain id /A description "..." # Remove quotes if present if 'description' in line: parts = line.split('description', 1) if len(parts) == 2: # Extract chain ID from "chain id /A" chain_part = parts[0].strip() if '/' in chain_part: chain_id = chain_part.split('/')[-1].strip() else: chain_id = chain_part.replace('chain id', '').strip() # Extract description, removing quotes description = parts[1].strip().strip('"') chain_data.append({ 'chain_id': chain_id, 'description': description }) # If we didn't get descriptions but have chain IDs, use those if not chain_data and chain_ids: chain_data = [{'chain_id': cid, 'description': 'N/A'} for cid in chain_ids] # Build formatted output formatted_output = f"Chain information for model {model_spec}\n\n" if chain_data: formatted_output += f"Found {len(chain_data)} chain(s):\n\n" for chain in chain_data: formatted_output += f"Chain {chain['chain_id']}: {chain['description']}\n" else: formatted_output += "No chain information available.\n" formatted_output += f"\nRaw output:\n{chain_ids_output}\n{descriptions_output}" return { 'success': True, 'model_spec': model_spec, 'chains': chain_data if chain_data else None, 'formatted_output': formatted_output, 'raw_chain_ids': chain_ids_output, 'raw_descriptions': descriptions_output, 'message': formatted_output }

On Thu, Oct 16, 2025 at 3:55 PM Zach Pearson <z.pearson9@gmail.com> wrote: I was so excited to see this working that I had to get it up and running locally to play around with it. I hope to have it shipped to users soon. Ideally a bundle would be able to automatically install the node prerequisite @modelcontextprotocol/sdk and then guide users through setting things up with their AI tool of choice.

— Zach

...

On 16 Oct 2025, at 15:44, Tom Goddard via ChimeraX-users < chimerax-users@cgl.ucsf.edu> wrote:

Hi Alexis,

Thanks for the videos! I am amazed at how well Claude handled ChimeraX and my example queries. A key aspect I didn't understand until you made these videos is that when Claude / MCP sends a command to ChimeraX it gets back the JSON response which includes what was written to the Log. So it sees when the command generated an error, and then it tries to fix it. Wow, and does it ever try! I was dazzled by the number of different approaches it took to my final question about how many hydrogen bonds fentanyl makes with the opioid receptor.

Zach on the UCSF ChimeraX team setup Claude with MCP and we ran the opioid example here to get a better look. I was amazed in your video that Claude figured out which chain was the anti-body by asking ChimeraX for the sequences of the chains and then identifying which sequence looked like an antibody. The PDB data does not say "antibody". Likewise the PDB entry 8ef5 identifies fentanyl as chemical component code :7v7 and iupac name N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide output to the Log that Claude got as json and figured out that was fentanyl. Very nice how Claude heavily uses ChimeraX command output. Claude was often trying the "info" ChimeraX command to get more knowledge about the atomic structures.

Of course, it was also stunning how simple things eluded it that no human would trip over. The "hbond" command reported "0 hydrogen bonds found" and yet Claude tried heroically to count the hydrogen bonds with many commands. And Claude hid the entire opioid structure so nothing was shown and of course was oblivious because it cannot see the image of the graphics is black. Or maybe MCP is able to capture an image of the application.

My impression is that ChimeraX is remarkably well suited for AI agent control since everything can be done by commands, the command documentation is extremely detailed thanks to Elaine in our lab, and ChimeraX gives JSON feedback on the results of every command. One way ChimeraX is not ideal for agents is that Claude often tried old Chimera command syntax and has a hard time distinguishing online information about the two different programs Chimera and ChimeraX. Humans have the same problem.

I agree that if we study some of the failure modes we can probably make Claude / MCP work better with ChimeraX. Claude queried ChimeraX with the info command many times. I think if we exposed more of the PDB human readable text annotations through the info command it would help Claude connect what we request in our typed prompts to the atomic structures.

Tom

...

On Oct 16, 2025, at 1:09 PM, Alexis Rohou via ChimeraX-users < chimerax-users@cgl.ucsf.edu> wrote:

Hi Tom,

Thanks for suggesting test scenarios. See the video captures below. Basically, it can't quite succeed without some help. The basic thing is that I should probably give it a "recipe" for getting the chain annotations at the command line (what would you suggest?). In the case of the opioid receptor it also confused itself and hid all the chains so I had to tell it about that. This is why I think having visual feedback would be very valuable (also, to click on buttons when setting up ISOLDE, which doesn't have every function available at the command line).

Ntca (no help; it selects the wrong chain) 251016_chimerax_mcp_demo_ntca_tf_only.mov

Ntca (with help - I pointed it to the correct chains, asked it to double-check but I'm not sure it really double-checked or just blindly followed by hint):

251016_chimerax_mcp_demo_ntca_tf_only_with_help.mov

Opioid receptor (it needed my help there because early on it hid all the chains):

251016_chimerax_mcp_demo_fenta_OR_with_help.mov

Note that all I've told the MCP so far is how to start, stop chimerax, check if it's still running, list sessions that are running, and how to submit commands. I have given it no additional context to help it use the commands properly (the obvious thing to do would be to tell it about the "help" and "usage" commands, and to point it to the docs). So any success at all is from the LLM's baked-in training.

I think by studying a few failure modes and giving it tools to help it work things out, it should work pretty well, eventually.

Cheers, Alexis

On Thu, Oct 16, 2025 at 10:16 AM Tom Goddard <goddard@sonic.net> wrote: Hi Alexis,

Beautiful! You and AI are in charge of making our end-of-year ChimeraX holiday card!

I'm impressed Claude got the right ChimeraX commands. A user on the ChimeraX mailing list several days ago asked about how to color a structure red and said he tried many proposals from ChatGPT and none worked. (They were all using old Chimera syntax "color red #1" instead of ChimeraX "color #1 red").

My first thought is when does this fail. What if you try a more realistic use case? For example,

Show me trascription factor Ntca in pdb 8h40 I'd like to see just the trascription factor bound to the DNA without the polymerase Could you show those in ribbon style without atoms

Or how about

I'd like to look at how fentanyl interacts with the opioid receptor, PDB 8ef5 Could you hide the G proteins? Also hide the antibody. Show the receptor as ribbon Show just one copy of the receptor Can you show the protein residues near fentanyl in stick style Can you show hydrogen bonds between fentanyl and the protein? How many are there?

If the Claude MCP agent could do this I would be blown away.

Regarding having the agent control the ChimeraX GUI (push buttons, use menus) when there are no equivalent commands, I think that is not too necessary with ChimeraX because almost every GUI actions has an equivalent command and those commands are echoed to the ChimeraX Log panel, so it is even pretty easy to learn the equivalent commands.

Tom

> On Oct 15, 2025, at 10:25 PM, Alexis Rohou via ChimeraX-users < chimerax-users@cgl.ucsf.edu> wrote: > > Hi Tom, > > I mocked something up quickly. See demos below, where I'm using Cursor as the MCP client and agent with Claude 4.5 Sonnet as the LLM: > > Demo 0 (start ChimeraX, open a pdb, color it) > Demo 1 (change colors) > Demo 2 (change colors again, the JA version) > > Curious to hear if anyone else is working on something similar. I think getting commands to work nicely should be easy (famous last words?). Next level will be to have the agent interact directly with the GUI, check what is being displayed, and possibly click on buttons when there are no commands to perform specific tasks. There are existing MCPs that I hope will make this feasible. > > Cheers, > Alexis > > On Wed, Oct 15, 2025 at 7:12 PM Tom Goddard <goddard@sonic.net> wrote: > Hi Alexis, > > The UCSF ChimeraX team has not looked at using ChimeraX as an AI agent or at Model Context Protocol (MCP). Your links to github repositories that have tried to hook up AI agents to ChimeraX with MCP were a surprise to me. It would be cool to see a video using an AI agent with ChimeraX. > > Tom > > > >> On Oct 15, 2025, at 6:29 PM, Alexis Rohou via ChimeraX-users < chimerax-users@cgl.ucsf.edu> wrote: >> >> Hi all, >> >> I would like to use ChimeraX via an agent. Quick googling suggests I'm not the first person to think of this (here, here), but before I dive in I thought I'd check - anyone else actively working on this? Or maybe you have worked on it and hit a roadblock? >> >> Cheers, >> Alexis >> _______________________________________________ >> ChimeraX-users mailing list -- chimerax-users@cgl.ucsf.edu >> To unsubscribe send an email to chimerax-users-leave@cgl.ucsf.edu >> Archives: https://mail.cgl.ucsf.edu/mailman/archives/list/chimerax-users@cgl.ucsf.edu/ > > _______________________________________________ > ChimeraX-users mailing list -- chimerax-users@cgl.ucsf.edu > To unsubscribe send an email to chimerax-users-leave@cgl.ucsf.edu > Archives: https://mail.cgl.ucsf.edu/mailman/archives/list/chimerax-users@cgl.ucsf.edu/

_______________________________________________ ChimeraX-users mailing list -- chimerax-users@cgl.ucsf.edu To unsubscribe send an email to chimerax-users-leave@cgl.ucsf.edu Archives: https://mail.cgl.ucsf.edu/mailman/archives/list/chimerax-users@cgl.ucsf.edu/

_______________________________________________ ChimeraX-users mailing list -- chimerax-users@cgl.ucsf.edu To unsubscribe send an email to chimerax-users-leave@cgl.ucsf.edu Archives: https://mail.cgl.ucsf.edu/mailman/archives/list/chimerax-users@cgl.ucsf.edu/

_______________________________________________ ChimeraX-users mailing list -- chimerax-users@cgl.ucsf.edu To unsubscribe send an email to chimerax-users-leave@cgl.ucsf.edu Archives: https://mail.cgl.ucsf.edu/mailman/archives/list/chimerax-users@cgl.ucsf.edu/

_______________________________________________ ChimeraX-users mailing list -- chimerax-users@cgl.ucsf.edu To unsubscribe send an email to chimerax-users-leave@cgl.ucsf.edu Archives: https://mail.cgl.ucsf.edu/mailman/archives/list/chimerax-users@cgl.ucsf.edu/

Hi Andrii, I didn't really investigate Claude Skills. I'm sticking to MCP for now, since it seems to be mostly working for me. Your problems 2-4 sound exactly like what I was having trouble with until Friday afternoon. But the work I did over the week-end I believe (mostly) solves them. If you can build from source, you could build my fork of the project and I'd be curious to see whether the problems you encountered are still there (if so, could you share the exact prompts you tried so we can add them to the suite of test prompts?). If not, perhaps wait until the team's had a chance to review my pull request and then you can try again with a new daily build. Cheers, Alexis On Mon, Oct 27, 2025 at 2:59 PM Andrii Kyrylchuk via ChimeraX-users < chimerax-users@cgl.ucsf.edu> wrote:

Hi Everyone,

Thank you for the tool, Alexis! Great work!

1.

I created a Claude Skill based on the MCP based on the idea from this Reddit <https://www.reddit.com/r/ClaudeAI/comments/1og7g14/built_a_tool_to_convert_m...> post. The OP’s script didn’t work for me, so I used Claude to create all the files needed for the Skill. It seems to work fine, and should save context, but I’m new to Skills and don’t know how to check. I can share the files if anyone is interested. I think Skills are supposed to be the extension of MCP. 2.

I’ve also had maximum conversation length error several times. In some cases, the complexity of the chat structure overwhelmed the Claude window and the chat screen turned blank. This is also the case for the web-version. 3.

One particular example that Claude seems to struggle with is focusing the view on a single ligand molecule if several copies of a ligand are present. In my tests, Claude tried 30 different commands but couldn’t get it. 4.

When asked to “show” or “display” something, Claude is eager to capture a screenshot of the final state and then pour it into the chat, which leads to the maximum conversation length error. I think a custom instruction (or a part of the Skill) preventing this would be useful.

Sincerely, Andrii ​ _______________________________________________ ChimeraX-users mailing list -- chimerax-users@cgl.ucsf.edu To unsubscribe send an email to chimerax-users-leave@cgl.ucsf.edu Archives: https://mail.cgl.ucsf.edu/mailman/archives/list/chimerax-users@cgl.ucsf.edu/