sdf_file format
sdf format
Class: SdfFormat
Conversions
Convert from this format to BondOrderSystem
- dpdata.BondOrderSystem(file_name, fmt: Literal['sdf_file'] = None) dpdata.bond_order_system.BondOrderSystem
- dpdata.BondOrderSystem(file_name, fmt: Literal['sdf'] = None) dpdata.bond_order_system.BondOrderSystem
- dpdata.BondOrderSystem.from_sdf_file(file_name) dpdata.bond_order_system.BondOrderSystem
- dpdata.BondOrderSystem.from_sdf(file_name) dpdata.bond_order_system.BondOrderSystem
Note that it requires all molecules in .sdf file must be of the same topology.
- Returns:
- BondOrderSystem
converted system
Convert from BondOrderSystem to this format
- dpdata.BondOrderSystem.to(fmt: Literal['sdf_file'], mol, file_name, frame_idx=-1)
- dpdata.BondOrderSystem.to(fmt: Literal['sdf_file'], mol, file_name, frame_idx=-1)
- dpdata.BondOrderSystem.to_sdf_file(mol, file_name, frame_idx=-1)
- dpdata.BondOrderSystem.to_sdf(mol, file_name, frame_idx=-1)
Convert BondOrderSystem to this format.