• RE: Saving Partial Coordinates Based on Search Query

    Hi Seth,

     

    Many thanks for this very helpful response. Referring specifically to the following part of your response:

    "For the selected molecule the bonds from the metal atom can then be analysed...

    ...By removing the bond you now have a new set of molecular components, so as above you could again loop through these..."

     

    Could you help direct to the parts of the API that are likely to assist in these more difficult connectivity issues?

     

    The problem gets more difficult still if the selected ligand is, for example, pyridine. This has a metal-N bond...but what if there are other N-centred ligands connected to the same metal?

     

    Many thanks,

     

    Marc

  • Saving Partial Coordinates Based on Search Query

    I am searching for certain organometallic ligands bound to any transition metal.

     

    As well as saving all the hits in one xyz or add file, I would like to save only the coordinates of the ligand core (from the search query) and all atoms connected to it, excluding all atoms connected to the ligand THROUGH the metal centre.

     

    I have attached a PDF diagram to exemplify my aim.

     

    Is this partial coordinate filtering possible - either through the graphical interface or the Python API?