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.