Right, thank you Eric! Actually here is the fragment of my ligand directly from the pdb ATOM 9281 C1 lig 608 -8.143 -20.714 5.951 1.00 0.00 ATOM 9282 C lig 608 -8.041 -21.112 7.368 1.00 0.00 ATOM 9283 C2 lig 608 -9.902 -22.409 6.096 1.00 0.00 ATOM 9284 C3 lig 608 -11.540 -22.165 7.969 1.00 0.00 ATOM 9285 C4 lig 608 -13.959 -22.401 8.120 1.00 0.00 ATOM 9286 C5 lig 608 -13.859 -23.110 9.294 1.00 0.00 ATOM 9287 C6 lig 608 -12.837 -21.942 7.477 1.00 0.00 ATOM 9288 C7 lig 608 -12.591 -23.333 9.782 1.00 0.00 ATOM 9310 Cl lig 608 -15.581 -22.114 7.491 1.00 0.00 so it is defined as Cl and there is no other definition for this atom. However, the script can not draw the bond Il giorno mer 7 set 2022 alle ore 20:15 Eric Pettersen <pett@cgl.ucsf.edu> ha scritto:
The script is testing against the element symbol of the atom, not the atom name.
--Eric
On Sep 7, 2022, at 12:54 AM, Enrico Martinez <jmsstarlight@gmail.com> wrote:
Great, thanks Eric! I've just tested your script (opened directly in chimera-X GUI) but it could not draw a bond ;-) however the commands changings the representation of the atom Cl works OK! color :lig@Cl* lime
P.S. precisely in my system the C atom may be C1, C2 ... C6 and the Cl atom could be either Cl or CL (but I tested with Cl like was provided in the script :-) Enrico
Il giorno mar 6 set 2022 alle ore 19:52 Eric Pettersen <pett@cgl.ucsf.edu> ha scritto:
Hi Enrico, I have attached a Python file that will look for chlorines with no bonds and bond them to the nearest carbon in the same structure. You run it with the command "open (wherever you saved the file)/bond_cl.py".
--Eric
Eric Pettersen UCSF Computer Graphics Lab
On Sep 6, 2022, at 9:38 AM, Enrico Martinez via ChimeraX-users <chimerax-users@cgl.ucsf.edu> wrote:
P.S Assuming that I am running chimeraX from batch file, would it be possible to script it a little bit to create the bond with the Cl1 and the nearest carbon atom of the ligand (it may be C1, C2, C3, C4 etc ..) ? Many thanks in advance Enrico
Il giorno mar 6 set 2022 alle ore 18:33 Enrico Martinez <jmsstarlight@gmail.com> ha scritto:
Great, thank you very much! It works! Cheers, Enrico
Il giorno mar 6 set 2022 alle ore 18:26 Elaine Meng <meng@cgl.ucsf.edu> ha scritto:
As mentioned in the help, there is a "reasonable false" option to add bond even if distance seems too long; try that:
bond :lig@C1 :lig@Cl1 reasonable false
<https://rbvi.ucsf.edu/chimerax/docs/user/commands/bond.html>
> On Sep 6, 2022, at 9:22 AM, Enrico Martinez via ChimeraX-users <chimerax-users@cgl.ucsf.edu> wrote: > > Thank you very much Elaine! > Actually I have already tried bond command but it didn't work for this > structure: > bond :lig@C1 :lig@Cl1 > Created 0 bonds > > Il giorno mar 6 set 2022 alle ore 18:16 Elaine Meng > <meng@cgl.ucsf.edu> ha scritto: >> >> Hello, >> Maybe the distance was longer than what ChimeraX thinks is a bond. Anyway, if the bond is missing you can add it with the "bond" command (or if you prefer GUI, with Tools... Structure Editing... Build Structure tool, Adjust Bonds section). >> >> <https://rbvi.ucsf.edu/chimerax/docs/user/commands/bond.html> >> <https://rbvi.ucsf.edu/chimerax/docs/user/tools/buildstructure.html> >> >> I hope this helps, >> Elaine >> ----- >> Elaine C. Meng, Ph.D. >> UCSF Chimera(X) team >> Department of Pharmaceutical Chemistry >> University of California, San Francisco >> >> >> >> >>> On Sep 6, 2022, at 8:34 AM, Enrico Martinez via ChimeraX-users <chimerax-users@cgl.ucsf.edu> wrote: >>> >>> Dear ChimeraX users! >>> I have an issue with the visualization of the small molecule obtained >>> from the tleap module of the amber tools. First of all in vmd and >>> pymol everything looks OK. In the ChimeraX there is no bond between >>> atom CL of the ligand and the aromatic C atom. I've tried to change >>> atom type for the CL: >>> setattr :lig@CL1 atoms idatm_type CL >>> show :lig@* >>> >>> but the bond is still absent. Would it be possible to rebuild it manually? >>> Cheers, >>> Enrico >> > _______________________________________________ > ChimeraX-users mailing list > ChimeraX-users@cgl.ucsf.edu > Manage subscription: > https://www.rbvi.ucsf.edu/mailman/listinfo/chimerax-users
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