vermouth.processors.rtp_polisher module¶

class vermouth.processors.rtp_polisher.RTPPolisher[source]¶

Bases: Processor

run_molecule(molecule)[source]¶

vermouth.processors.rtp_polisher.add_angles(mol, *, bond_type=5)[source]¶

vermouth.processors.rtp_polisher.add_dihedrals_and_pairs(mol, *, bond_type=2, all_dihedrals=True, HH14_pair=False, remove_dihedrals=True)[source]¶