Quick Start

Basic Usage

from rdkit import Chem
from rdkit.Chem import AllChem
from mlxmolkit import EmbedMolecules

# Prepare molecules
smiles = ["CCO", "c1ccccc1", "CC(=O)Oc1ccccc1C(=O)O"]
molecules = [Chem.AddHs(Chem.MolFromSmiles(s)) for s in smiles]

# Configure ETKDG parameters
params = AllChem.ETKDGv3()
params.useRandomCoords = True

# Generate conformers on GPU
EmbedMolecules(molecules, params, confsPerMolecule=10)

Supported ETKDG Variants

mlxmolkit supports all standard ETKDG variants through RDKit’s EmbedParameters:

  • ETKDG

  • ETKDGv2

  • ETKDGv3

  • srETKDGv3

  • KDG

  • ETDG

  • Pure DG

Configure the variant by passing the corresponding RDKit parameter object to EmbedMolecules().