rxn.chemutils.miscellaneous

Functions

apply_to_any_smiles(any_smiles, fn[, ...])	Apply a given function to individual compound SMILES strings given in any kind of SMILES string (molecule SMILES, multicomponent SMILES, reaction SMILES).
apply_to_smiles_groups(any_smiles, fn)	Apply a given function to groups of SMILES strings given in any multicomponent SMILES or reaction SMILES.
atom_type_counter(smiles)	Return a counter of atom types (as symbols).
canonicalize_any(any_smiles[, ...])	Canonicalize any SMILES string (molecule SMILES, multicomponent SMILES, reaction SMILES).
canonicalize_file(input_file, output_file[, ...])	param input_file
equivalent_smiles(*smiles[, check_valence])	Returns true if all the given SMILES strings are equivalent.
get_individual_compounds(any_smiles)	Get the individual compound SMILES strings starting from any SMILES string (multicomponent SMILES, reaction SMILES).
is_valid_smiles(smiles[, check_valence])	Whether a given string corresponds to a valid SMILES string.
merge_reactions(*reactions)	Merge several reactions into one.
mol_has_atom_mapping(mol)	Whether at least one atom of an RDKit Mol contains an atom map number.
remove_chiral_centers(smiles)	Return SMILES where all the chiral centres are removed.
remove_double_bond_stereochemistry(smiles)	Return SMILES where all the E/Z information on double bonds is removed.
smiles_has_atom_mapping(smiles)	Whether at least one atom of a compound SMILES contains an atom map number.
sort_any(any_smiles)	Sort any SMILES string (molecule SMILES, multicomponent SMILES, reaction SMILES).