Skip to content

It is not possible to obtain an InChI Key from a molecule with the same options as in Python #449

@BenClaveau

Description

@BenClaveau

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

Metadata

Metadata

Assignees

Labels

No labels
No labels

Type

No type

Projects

No projects

Milestone

No milestone

Relationships

None yet

Development

No branches or pull requests

Issue actions