from rdkit import Chem from rdkit.Chem import AllChem from rdkit.Chem import rdmolfiles,rdmolops from rdkit.Chem.Draw import rdMolDraw2D #dgl life에서 smilestobigraph가 molcule 순서 만드는것 smiles = 'C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1' mol = Chem.MolFromSmiles(smiles) new_order = rdmolfiles.CanonicalRankAtoms(mol) mol = rdmolops.RenumberAtoms(mol, new_order) def mol_with_atom_index( mol ): atoms..
