• RE: Co-crystal design

    Hi Richard,

     

    Thanks a lot, that worked! 

     

    Luca

  • RE: Co-crystal design

    Thanks Richard! I was able to install ccdc_rp. 

     

    However when I try to run a calculation, I am not sure how to get the results from it. 

     

    What I did was:

     

    complementarity_screen = MolecularDescriptors.ComplementarityScreen()

    complementarity_screen.search(mol1, [mol2]) (where mol1 and mol2 are two molecule objects)

     

    When I try to get the results however:

    complementarity_screen.Result.success

    I get

    <property at 0x2e396fa64a8>
    And I don't know how to actually extract a value from this object.
    Am I missing something?
    Luca
  • Co-crystal design

     Dear all,

     

    I was wondering whether the tool available through CSD-Materials on Mercury to screen potential co-crystal components by molecular complementarity is available on the CSD Python API and, if so, how this tools could be accessed.

     

    Thanks for the help!

     

    Luca 

  • Installing the CSD Python API on a computer cluster

    Hi all,

    For my research it would be helpful to install the CSD Python API on the computer cluster which my group uses to run simulations. All the machines in my university are licensed for use the CSD tools, so this should not be a major issue.

    Nevertheless, is it technically possible to install the CSD Python libraries on a computer cluster? And, if possible, would the installation process be the same as the normal one on a PC? I guess there should be a way to make the cluster point towards the license.

    Thanks in advance for the help!

    Luca

  • RE: Changing molecular identifier

    Hi Anthony,

    Thanks for the help! Do you mean editing it manually? Because it wouldn't be this useful to generate a quick script. But I guess I can find alternative solutions (like generating sub-directories or so). 

    Regards,

    Luca

  • Changing molecular identifier

    Hi all,

    A very simple question: is it possible to change the identifier of a given molecule using the Python API? If so, how? Thanks in advance for the help!

    Regards,

    Luca

  • RE: Inverting a molecule

    Thanks Anthony, I think the first method seems like a suitable option! 

     

    Luca

  • Inverting a molecule

    Dear all,

    I am trying to use the Python API for my research, and I need to invert molecules, as it can be done in Mercury by Edit-Transform-Inversion & Translation-Invert (-x,-y,-z).

    On the user guide of the Python API though I could only find commands to rotate or translate a given molecule, but not to invert it. So I was wondering whether there is any way to actually invert a molecule using the API.

    Thanks,

    Luca