# openforcefield.utils.toolkits.RDKitToolkitWrapper

class `openforcefield.utils.toolkits.``RDKitToolkitWrapper`

  RDKit toolkit wrapper

  Warning

  This API is experimental and subject to change.

  Attributes
    `toolkit_file_read_formats`

      List of file formats that this toolkit can read.

    `toolkit_file_write_formats`

      List of file formats that this toolkit can write.

    `toolkit_installation_instructions`

      classmethod(function) -> method

    `toolkit_name`

      The name of the toolkit wrapped by this class.

  Methods

  `canonical_order_atoms`(self, molecule) | Canonical order the atoms in the molecule using the RDKit.
  `enumerate_stereoisomers`(self, molecule[, …]) | Enumerate the stereocenters and bonds of the current molecule.
  `enumerate_tautomers`(self, molecule[, max_states]) | Enumerate the possible tautomers of the current molecule.
  `find_smarts_matches`(self, molecule, smarts) | Find all SMARTS matches for the specified molecule, using the specified aromaticity model.
  `from_file`(self, file_path, file_format[, …]) | Create an openforcefield.topology.Molecule from a file using this toolkit.
  `from_file_obj`(self, file_obj, file_format[, …]) | Return an openforcefield.topology.Molecule from a file-like object (an object with a “.read()” method using this toolkit.
  `from_inchi`(self, inchi[, allow_undefined_stereo]) | Construct a Molecule from a InChI representation
  `from_object`(self, object[, …]) | If given an rdchem.Mol (or rdchem.Mol-derived object), this function will load it into an openforcefield.topology.molecule.
  `from_pdb_and_smiles`(self, file_path, smiles) | Create a Molecule from a pdb file and a SMILES string using RDKit.
  `from_rdkit`(self, rdmol[, allow_undefined_stereo]) | Create a Molecule from an RDKit molecule.
  `from_smiles`(self, smiles[, …]) | Create a Molecule from a SMILES string using the RDKit toolkit.
  `generate_conformers`(self, molecule[, …]) | Generate molecule conformers using RDKit.
  `get_tagged_smarts_connectivity`(self, smarts) | Returns a tuple of tuples indicating connectivity between tagged atoms in a SMARTS string.
  `is_available`() | Check whether the RDKit toolkit can be imported
  `requires_toolkit`() |
  `to_file`(self, molecule, file_path, file_format) | Writes an OpenFF Molecule to a file-like object
  `to_file_obj`(self, molecule, file_obj, …) | Writes an OpenFF Molecule to a file-like object
  `to_inchi`(self, molecule[, fixed_hydrogens]) | Create an InChI string for the molecule using the RDKit Toolkit.
  `to_inchikey`(self, molecule[, fixed_hydrogens]) | Create an InChIKey for the molecule using the RDKit Toolkit.
  `to_rdkit`(molecule[, aromaticity_model]) | Create an RDKit molecule
  `to_smiles`(self, molecule[, isomeric, …]) | Uses the RDKit toolkit to convert a Molecule into a SMILES string.

  `__init__`(self)

    Initialize self. See help(type(self)) for accurate signature.

  Methods

  `__init__`(self) | Initialize self.
  `canonical_order_atoms`(self, molecule) | Canonical order the atoms in the molecule using the RDKit.
  `enumerate_stereoisomers`(self, molecule[, …]) | Enumerate the stereocenters and bonds of the current molecule.
  `enumerate_tautomers`(self, molecule[, max_states]) | Enumerate the possible tautomers of the current molecule.
  `find_smarts_matches`(self, molecule, smarts) | Find all SMARTS matches for the specified molecule, using the specified aromaticity model.
  `from_file`(self, file_path, file_format[, …]) | Create an openforcefield.topology.Molecule from a file using this toolkit.
  `from_file_obj`(self, file_obj, file_format[, …]) | Return an openforcefield.topology.Molecule from a file-like object (an object with a “.read()” method using this toolkit.
  `from_inchi`(self, inchi[, allow_undefined_stereo]) | Construct a Molecule from a InChI representation
  `from_object`(self, object[, …]) | If given an rdchem.Mol (or rdchem.Mol-derived object), this function will load it into an openforcefield.topology.molecule.
  `from_pdb_and_smiles`(self, file_path, smiles) | Create a Molecule from a pdb file and a SMILES string using RDKit.
  `from_rdkit`(self, rdmol[, allow_undefined_stereo]) | Create a Molecule from an RDKit molecule.
  `from_smiles`(self, smiles[, …]) | Create a Molecule from a SMILES string using the RDKit toolkit.
  `generate_conformers`(self, molecule[, …]) | Generate molecule conformers using RDKit.
  `get_tagged_smarts_connectivity`(self, smarts) | Returns a tuple of tuples indicating connectivity between tagged atoms in a SMARTS string.
  `is_available`() | Check whether the RDKit toolkit can be imported
  `requires_toolkit`() |
  `to_file`(self, molecule, file_path, file_format) | Writes an OpenFF Molecule to a file-like object
  `to_file_obj`(self, molecule, file_obj, …) | Writes an OpenFF Molecule to a file-like object
  `to_inchi`(self, molecule[, fixed_hydrogens]) | Create an InChI string for the molecule using the RDKit Toolkit.
  `to_inchikey`(self, molecule[, fixed_hydrogens]) | Create an InChIKey for the molecule using the RDKit Toolkit.
  `to_rdkit`(molecule[, aromaticity_model]) | Create an RDKit molecule
  `to_smiles`(self, molecule[, isomeric, …]) | Uses the RDKit toolkit to convert a Molecule into a SMILES string.

  Attributes

  `toolkit_file_read_formats` | List of file formats that this toolkit can read.
  `toolkit_file_write_formats` | List of file formats that this toolkit can write.
  `toolkit_installation_instructions` | classmethod(function) -> method
  `toolkit_name` | The name of the toolkit wrapped by this class.