Add RDKit initializer for Molecule class
martimunicoy opened this issue · comments
Description
Add a direct initializer for peleffy's Molecule
class, using an RDKit molecular representation.
The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.
martimunicoy opened this issue · comments
Add a direct initializer for peleffy's Molecule
class, using an RDKit molecular representation.