rxn.chemutils.multicomponent_smiles

Utilities related to “multi-component SMILES”, i.e. strings containing multiple compounds in SMILES notation, which may include fragment bonds.

Functions

apply_to_multicomponent_smiles(...[, ...])	Apply a function to the individual compounds in a multi-component SMILES string.
canonicalize_multicomponent_smiles(...[, ...])	Canonicalize the molecules of a multi-component SMILES string.
list_to_multicomponent_smiles(molecules[, ...])	Convert a list of molecules into a string representation (taking fragment bonds into account).
multicomponent_smiles_to_list(...[, ...])	Convert a string of molecules into a list of molecules (taking fragment bonds into account).
remove_duplicates_in_multicomponent_smiles(...)	Remove duplicate molecule SMILES strings in a multi-component SMILES string.
sort_multicomponent_smiles(multicomponent_smiles)	Sort the molecule SMILES in a multi-component SMILES string alphabetically.