OpenFF Recharge documentation

openff-recharge

openff.recharge.charges.bcc.compare_openeye_parity

openff.recharge.charges.bcc.compare_openeye_parity(molecule: Molecule) → bool

A utility function to compute the bond charge corrections on a molecule using both the internal AM1BCC implementation, and the OpenEye AM1BCC implementation.

This method is mainly only to be used for testing and validation purposes.

Parameters

molecule – The molecule to compute the charges of.

Returns

• Whether the internal and OpenEye implementations are in

• agreement for this molecule.