baybe.utils.chemistry

Chemistry tools.

Functions

get_canonical_smiles(smiles)	Return the "canonical" representation of the given SMILES.
is_valid_smiles(smiles)	Test if a SMILES string is valid according to RDKit.
name_to_smiles(name)	Convert from chemical name to SMILES string using chemical identifier resolver.
smiles_to_fp_features(smiles_list, prefix, ...)	Compute standard Morgan molecule fingerprints for a list of SMILES strings.
smiles_to_molecules(smiles_list)	Convert a given list of SMILES strings into corresponding Molecule objects.
smiles_to_mordred_features(smiles_list[, ...])	Compute Mordred chemical descriptors for a list of SMILES strings.
smiles_to_rdkit_features(smiles_list[, ...])	Compute RDKit chemical descriptors for a list of SMILES strings.