openpharmacophore.screening.mol_db.InMemoryMolDB

class openpharmacophore.screening.mol_db.InMemoryMolDB

Bases: object

A repository of molecules that are stored in memory. Such as a list of smiles or rdkit molecules.

Methods

from_rdkit	Adds molecules from a list of rdkit Mol.
from_smiles	Adds molecules from a list of SMILES.

from_rdkit(mols)

Adds molecules from a list of rdkit Mol.

Parameters:

mols (list[rdkit.Mol]) – List with the molecules.

from_smiles(smiles)

Adds molecules from a list of SMILES.

Parameters:

smiles (list[str]) – List with the SMILES.