.. _MolFormat:

mol_file format
===============

mol format
==========

Class: :class:`MolFormat <dpdata.plugins.rdkit.MolFormat>`

Conversions
-----------

.. _MolFormat_from_bond_order_system:

Convert from this format to BondOrderSystem
```````````````````````````````````````````

.. py:function:: dpdata.BondOrderSystem(file_name, fmt: Literal['mol_file'] = None) -> dpdata.bond_order_system.BondOrderSystem
   :noindex:
.. py:function:: dpdata.BondOrderSystem(file_name, fmt: Literal['mol'] = None) -> dpdata.bond_order_system.BondOrderSystem
   :noindex:
.. py:function:: dpdata.BondOrderSystem.from_mol_file(file_name) -> dpdata.bond_order_system.BondOrderSystem
   :noindex:
.. py:function:: dpdata.BondOrderSystem.from_mol(file_name) -> dpdata.bond_order_system.BondOrderSystem
   :noindex:

   
Convert this format to :class:`BondOrderSystem`.





:Returns:

    BondOrderSystem
        converted system















.. _MolFormat_to_bond_order_system:

Convert from BondOrderSystem to this format
```````````````````````````````````````````

.. py:function:: dpdata.BondOrderSystem.to(fmt: Literal['mol_file'], mol, file_name, frame_idx=0)
   :noindex:
.. py:function:: dpdata.BondOrderSystem.to(fmt: Literal['mol_file'], mol, file_name, frame_idx=0)
   :noindex:
.. py:function:: dpdata.BondOrderSystem.to_mol_file(mol, file_name, frame_idx=0)
   :noindex:
.. py:function:: dpdata.BondOrderSystem.to_mol(mol, file_name, frame_idx=0)
   :noindex:

   
Convert :class:`BondOrderSystem` to this format.