`openff`

Functions

`calculate_circular_fingerprint_similarity`	Compute the similarity between two molecules using a fingerprinting method.
`call_toolkit_function`	Call a function from a toolkit wrapper or toolkit registry.
`capture_oechem_warnings`
`capture_toolkit_warnings`	A convenience method to capture and discard any warning produced by external cheminformatics toolkits excluding the OpenFF toolkit.
`enumerate_stereoisomers`	Enumerate stereoisomers for a molecule.
`get_atoms_are_in_ring_size`	Determine whether each atom in a molecule is in a ring of a given size.
`get_best_rmsd`	Compute the lowest all-atom RMSD between a reference and target conformer, allowing for symmetry-equivalent atoms to be permuted.
`get_bonds_are_in_ring_size`	Determine whether each bond in a molecule is in a ring of a given size.
`get_molecule_hybridizations`	Get the hybridization of each atom in a molecule.
`get_openff_molecule_bond_indices`	Get the atom indices of each bond in an OpenFF molecule.
`guess_file_format`	Guess the file format of a file from the extension
`is_conformer_identical`	Determine if two conformers are identical with an RMSD tolerance, allowing for symmetry-equivalent atoms to be permuted.
`map_indexed_smiles`	Map the indices of the target SMILES to the indices of the reference SMILES.
`molecule_from_networkx`
`normalize_molecule`	Normalize the bond orders and charges of a molecule by applying a series of transformations to it.
`smiles_to_inchi_key`	Convert a SMILES string to an InChI key.
`stream_molecules_from_file`	Stream molecules from a file.
`stream_molecules_from_sdf_file`	Stream molecules from an SDF file.
`stream_molecules_from_smiles_file`	Stream molecules from a SMILES file.
`stream_molecules_to_file`	Stream molecules to an SDF file using a context manager.
`toolkit_registry_function`
`validate_smiles`

Classes

TYPE_CHECKING

bool(x) -> bool