April 2022 - ChimeraX-users - RBVI Mailing Lists

Re: [chimerax-users] [Chimera-users] Question regarding chimerax module
by Tom Goddard 04 Apr '22

04 Apr '22

Hi Prathvi, There is no ChimeraX Python library yet, it is only distributed as a standalone application including its own Python. But we have funding to make a library for PyPi and/or Anaconda so that should happen in the next year. You can use the ChimeraX Python Jupyter shell to try out Python code, menu entry Tools / General / Shell. Tom > On Apr 2, 2022, at 10:30 AM, Prathvi Singh via Chimera-users <chimera-users(a)cgl.ucsf.edu> wrote: > > Hello again Elaine, > > Is it possible to install the chimerax module in anaconda for usage in jupyter notebook? > > -- > Prathvi Singh, > Research Fellow, > Department of Biological Sciences & Bioengineering, > Indian Institute of Technology, Kanpur-208016 > _______________________________________________ > Chimera-users mailing list: Chimera-users(a)cgl.ucsf.edu > Manage subscription: https://www.rbvi.ucsf.edu/mailman/listinfo/chimera-users

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Re: [chimerax-users] ChimeraX-users Digest, Vol 64, Issue 4
by Martti Tolvanen 04 Apr '22

04 Apr '22

As a pragmatic solution to the task of seeing both chains even when one is sometimes behind the other (as is inevitable with any superimposed models), you could make one ribbon semi-transparent. -Martti -----Original Message----- From: chimerax-users-request(a)cgl.ucsf.edu [mailto:chimerax-users-request@cgl.ucsf.edu] Sent: 2. huhtikuutata 2022 22:00 To: chimerax-users(a)cgl.ucsf.edu Subject: ChimeraX-users Digest, Vol 64, Issue 4 Send ChimeraX-users mailing list submissions to chimerax-users(a)cgl.ucsf.edu To subscribe or unsubscribe via the World Wide Web, visit https://www.rbvi.ucsf.edu/mailman/listinfo/chimerax-users or, via email, send a message with subject or body 'help' to chimerax-users-request(a)cgl.ucsf.edu You can reach the person managing the list at chimerax-users-owner(a)cgl.ucsf.edu When replying, please edit your Subject line so it is more specific than "Re: Contents of ChimeraX-users digest..."

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Saving ChimeraX log, saving protein sequence to file
by Elaine Meng 03 Apr '22

03 Apr '22

Hi Prathvi, These answers are both for ChimeraX so I CC'd the chimerax-users list. (1) ChimeraX command "log save" saves it as HTML <https://rbvi.ucsf.edu/chimerax/docs/user/commands/log.html> (2) in ChimeraX, open the structure, show the sequence of the chain of interest (menu: Tools... Sequence... Show Sequence Viewer, choose chain if there is more than one chain preset). Showing the sequence can also be done with the ChimeraX "sequence chain" command. <https://rbvi.ucsf.edu/chimerax/docs/user/commands/sequence.html#chain> Then in the sequence viewer window, the context menu has a choice to save the contents (File... Save As...). <https://rbvi.ucsf.edu/chimerax/docs/user/tools/sequenceviewer.html#context> You show a context menu in ChimeraX with Ctrl-click or right-click (depending on your system) in the tool window. <https://rbvi.ucsf.edu/chimerax/docs/user/window.html#context-menu> In Chimera, #2 is similar, use main tools menu to show sequence, use sequence-viewer tool's menu to save it to file. <https://www.rbvi.ucsf.edu/chimera/docs/ContributedSoftware/multalignviewer/…> I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco > On Apr 2, 2022, at 9:51 AM, Prathvi Singh via Chimera-users <chimera-users(a)cgl.ucsf.edu> wrote: > > Thanks a lot Elaine. It helped enormously. I just have 2 more questions: > > 1. After running the dssp command in chimeraX, is there a command to save the reply log to file using a command? I searched for it & landed up at: https://www.cgl.ucsf.edu/pipermail/chimera-users/2009-April/003739.html but chimeraX throws the "Unknown command" error. > > 2. Is there a way to extract polypeptide sequence from a PDB file & save as a FASTA file or even a simple text file which simply contains a string representing the amino acids as single letters alphabets? >

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How to draw the surface of cavity
by 令怡 01 Apr '22

01 Apr '22

Dear ChimeraX Staff, Hello! I would like to know if there's a way to display the cavity like this? I've been studying for a long time without a clue. Thank you for your attention! Best Regards, Lingyi | | Xu, Lingyi Ph.D. | | Zhejiang University School of Medicine | 签名由网易邮箱大师定制

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Analysis of Hydrogen bonds in multi-model pdb
by Enrico Martinez 01 Apr '22

01 Apr '22

Dear ChimeraX users! Another question related to the analysis of the multi-model pdb obtained from protein-ligand docking calculations. I am using ChimeraX to visualise protein-ligand interactions between each pose predicted by docking and protein in my script: # calculate H-bond in first 10 frames of the multi-model pdb hbonds #1.1-10&protein restrict #1.1-${hb_poses}&ligand coordsets false interModel false makePseudobonds false log true intraRes false saveFile output.log Is it possible to print (or save somewhere?) the number of the state that has 1) the maximal number of the hydrogen bonds? 2) has a particular hydrogen bond of my interest? Cheers, Enrico

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