openpharmacophore.LigandBasedPharmacophore

class openpharmacophore.LigandBasedPharmacophore(ligands)[source]

Bases: object

Class to store and extract pharmacophores from a set of ligands.

Parameters:

ligands (list[Ligand])

Methods

extract

Finds and scores common pharmacophores from a set of ligands.

Attributes

pharmacophores

extract(n_points, min_actives=None, max_pharmacophores=None, *args, **kwargs)[source]

Finds and scores common pharmacophores from a set of ligands.

Parameters:

  • n_points (int) – Extracted pharmacophores will have this number of pharmacophoric points.

  • min_actives (int, optional) – Number of ligands that must match a common pharmacophore.

  • max_pharmacophores (int, optional) – Maximum number of pharmacophores to return. If set to null all found pharmacophores will be returned.