drugforge.data.backend.rdkit

Functions

get_SD_data(mol)	Get the SD data from an RDKit molecule.
load_sdf(file)	Load an SDF file into an RDKit molecule
rdkit_mol_to_sdf_str(mol)	Convert an RDKit molecule to a SDF string
rdkit_smiles_roundtrip(smi)	Roundtrip a SMILES string through RDKit to canonicalize it
sdf_str_to_rdkit_mol(sdf)	Convert a SDF string to an RDKit molecule
set_SD_data(mol, data)	Set the SD data on an rdkit molecule, overwriting any existing data.