Hi Thomas, could your report be already backed by the section titled «Working with 2D molecules: Generating Depictions» of the upper half of page
https://www.rdkit.org/docs/GettingStartedInPython.htm about the 2020.03.1 documentation with the following example? ---- 8>< begin snippet --- ---- >>> m = Chem.MolFromSmiles('c1nccc2n1ccc2') >>> AllChem.Compute2DCoords(m) 0 ---- 8>< end snippet --- ---- Because this snippet is part of a show case, a minimal working example (at least for a bit old RDKit 2019.9.1) translates into ---- 8>< begin snippet --- ---- from rdkit import Chem from rdkit.Chem import AllChem m = Chem.MolFromSmiles('c1ccccc1') AllChem.Compute2DCoords(m) ---- 8>< end snippet --- ---- to yield "0" (zero). However, possibly contributing to your struggle, note an entry on page https://www.rdkit.org/docs/GettingStartedInPython.html#chem-vs-allchem with the snippet ---- 8>< begin snippet --- ---- >>> from rdkit.Chem import AllChem as Chem >>> m = Chem.MolFromSmiles('CCC') ---- 8>< end snippet --- ---- equivalent to a MWE of ---- 8>< begin snippet --- ---- import rdkit from rdkit.Chem import AllChem as Chem m = Chem.MolFromSmiles('CCC') Chem.Compute2DCoords(m) ---- 8>< end snippet --- ---- to equally yield "0" (zero). I only recall this part of the manual because one of my yesterday's problems caused me to revisit the beginner's page again. Norwid _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
