mol_file format

Contents

mol_file format#

mol format#

Class: MolFormat

Conversions#

Convert from this format to BondOrderSystem#

dpdata.BondOrderSystem(file_name, fmt: Literal['mol_file'] = None) → dpdata.bond_order_system.BondOrderSystem

dpdata.BondOrderSystem(file_name, fmt: Literal['mol'] = None) → dpdata.bond_order_system.BondOrderSystem

dpdata.BondOrderSystem.from_mol_file(file_name) → dpdata.bond_order_system.BondOrderSystem

dpdata.BondOrderSystem.from_mol(file_name) → dpdata.bond_order_system.BondOrderSystem

Convert this format to BondOrderSystem.

Returns:

BondOrderSystem: converted system

Convert from BondOrderSystem to this format#

dpdata.BondOrderSystem.to(fmt: Literal['mol_file'], mol, file_name, frame_idx=0)

dpdata.BondOrderSystem.to(fmt: Literal['mol_file'], mol, file_name, frame_idx=0)

dpdata.BondOrderSystem.to_mol_file(mol, file_name, frame_idx=0)

dpdata.BondOrderSystem.to_mol(mol, file_name, frame_idx=0)

Convert BondOrderSystem to this format.