TOFF

TOFF is a Python package initially developed to get topologies from the OpenFF initiative. It was strongly inspired by this Aniket’s script.

Since version 0.1.0 it is also possible to get GAFF and Espaloma parameters by using EspalomaTemplateGenerator and GAFFTemplateGenerator from openmmforcefields.generators.

It is as easy as:

from toff import Parameterize
from rdkit import Chem

parameterizer = Parameterize()
parameterizer(Chem.MolFromSmiles('CCO'))