schrodinger.application.desmond.depictor module¶

schrodinger.application.desmond.depictor.ct2chmmol(st)¶: convert mmct to chmmol object

schrodinger.application.desmond.depictor.get_aligned_chmmol_from_ct(ct0, ct1, ma0, ma1, attached_atom0, attached_atom1)¶: generated aligned chmmol pair from ct and SMARTS :type ct0: Structure :param ct0: reference structure :type ct1: Structure :param ct1: structure to be aligned :type smarts0: string :param smarts0: SMARTS pattern for ct0 :type smarts1: string :param smarts1: SMARTS pattern for ct1 :return two ChmMol instances as a tuple

schrodinger.application.desmond.depictor.show_attached_hydrogen(chmmol, attached_atom)¶

schrodinger.application.desmond.depictor.align_chmmol(chmmol0, chmmol1, ma0, ma1, attached_atom0, attached_atom1)¶: generated aligned chmmol pair from ct and SMARTS :type chmmol0: ChmMol :param chmmol0: reference structure :type chmmol1: ChmMol :param chmmol0: structure to be aligned :type smarts0: string :param smarts0: SMARTS pattern for ct0 :type smarts1: string :param smarts1: SMARTS pattern for ct1 :return two ChmMol instances as a tuple