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.