Open BenoitClaveau opened 3 months ago
Is your feature request related to a problem? Please describe. It seems that it is not possible to obtain an InChI Key from a molecule with the same options as in Python.
Describe the solution you'd like In python I can pass options in MolToInchiKey
from rdkit.Chem import MolToInchiKey, SmilesParserParams, MolFromSmiles params = SmilesParserParams() params.removeHs = True mol = MolFromSmiles(smiles, params) inchi_key = MolToInchiKey(mol, options="-FixedH")
In javascript not.
import initRDKitModule, { JSMol, RDKitModule } from "@rdkit/rdkit"; export const rdkit: RDKitModule = await initRDKitModule(); const mol = rdkit.get_mol(smiles, JSON.stringify({ removeHs: true })); const inchiKey = rdkit.get_inchikey_for_inchi(mol.get_inchi());
Describe alternatives you've considered I want to pass the same options
@BenoitClaveau I will expose the standard InChI options to JS, I can see how that can be useful.
Is your feature request related to a problem? Please describe. It seems that it is not possible to obtain an InChI Key from a molecule with the same options as in Python.
Describe the solution you'd like In python I can pass options in MolToInchiKey
In javascript not.
Describe alternatives you've considered I want to pass the same options