Ensure that unaligned ligands MATCH the aligned ligands, this is important... run a sort on on the ligands in fragalysis API?
Solutions:
[ ] Apply a sort to the list of potential ligands to ensure they are in the same order. This will work until a pdb file get changed, the the order will shift... Still use _0A nomenclature...
[ ] Use res id and Chain name to construct ligand prefixes. So instead of _0A you would get _501A etc. This could be an issue if you have conformers in the resname field. Perhaps we expand further to _{resname}{resid}{chain}
e.g._CLIG501A and _DLIG501A, _XXX401A this will make it very easy to identify non-ligs or artefacts in a pdb file that also need to be ignored if needed.
Ensure that unaligned ligands MATCH the aligned ligands, this is important... run a sort on on the ligands in fragalysis API?
Solutions:
[ ] Apply a sort to the list of potential ligands to ensure they are in the same order. This will work until a pdb file get changed, the the order will shift... Still use _0A nomenclature...
[ ] Use res id and Chain name to construct ligand prefixes. So instead of _0A you would get _501A etc. This could be an issue if you have conformers in the resname field. Perhaps we expand further to _{resname}{resid}{chain}
e.g.
_CLIG501Aand_DLIG501A,_XXX401Athis will make it very easy to identify non-ligs or artefacts in a pdb file that also need to be ignored if needed.