diff --git a/modules/mol/alg/pymod/ligand_scoring.py b/modules/mol/alg/pymod/ligand_scoring.py index db2e1d307c6cffc8be4de9be3a29310659a1c4d3..3971195f298adc9fcd81b005898d81b5ef1e81ab 100644 --- a/modules/mol/alg/pymod/ligand_scoring.py +++ b/modules/mol/alg/pymod/ligand_scoring.py @@ -37,6 +37,22 @@ class LigandScorer: SWISS-MODEL), but it will most likely not work for most entities loaded from PDB files. + Unlike most of OpenStructure, this class does not assume that the ligands + (either in the model or the target) are part of the PDB component + dictionary. They may have arbitrary residue names. Residue names do not + have to match between the model and the target. + It is up to the caller to ensure that the connectivity of atoms is properly + set before passing any ligands to this class. Ligands with improper + connectivity will lead to bogus results. + + Note, however, that atom names should be unique within a residue (ie two + distinct atoms cannot have the same atom name). + + This only applies to the ligand. The rest of the model and target + structures (protein, nucleic acids) must still follow the usual rules and + contain only residues from the compound library. + + :param model: Model structure - a deep copy is available as :attr:`model`. No additional processing (ie. Molck), checks, stereochemistry checks or sanitization is performed on the