The CommonPharmacophoreFinder class can perform an exhaustive search to find and score all common pharmacophores in a set of ligands. This class is used internally by LigandBasedPharmacophore.
Also, file IO functions were reorganized and renamed. Multiple pharmacophores can be stored and read along with their properties in mol2 files.
Todos
Right now the scoring of common pharmacophores is based on their intersite distances and not on an alignment score. An algorithm to align pharmacophores against each other needs to be implemented to obtain a better metric for comparison.
Description
The
CommonPharmacophoreFinderclass can perform an exhaustive search to find and score all common pharmacophores in a set of ligands. This class is used internally byLigandBasedPharmacophore.Also, file IO functions were reorganized and renamed. Multiple pharmacophores can be stored and read along with their properties in mol2 files.
Todos
Right now the scoring of common pharmacophores is based on their intersite distances and not on an alignment score. An algorithm to align pharmacophores against each other needs to be implemented to obtain a better metric for comparison.
Status