openpharmacophore.VirtualScreening

class openpharmacophore.VirtualScreening(pharmacophores)[source]

Bases: object

Class to perform virtual screening with pharmacophores.

Methods

add_pharmacophores

Add new pharmacophores.

screen

Screen a database of molecules with each of the pharmacophores.

Attributes

fails

feature_factory

matches

n_pharmacophores

pharmacophores

static add_pharmacophores(pharmacophores)[source]

Add new pharmacophores.

screen(db)[source]

Screen a database of molecules with each of the pharmacophores.

Parameters:

db (InMemoryMolDB or MolDB) – The database with the molecules.