[Rdkit-discuss] Molecular Fragments Invariant Violation: Problem solved

Hi, Problem solved (the sample script was missing a few lines of code). Sorry about that. A fully functional script is below. Best regards, Konrad = begin active_fragments.py = from rdkit import Chem from rdkit.ML.InfoTheory import InfoBitRanker from rdkit.Chem import FragmentCatalog

[Rdkit-discuss] Molecular Fragments Invariant Violation

Hi, First of all, thanks to the rdkit developers for making available this incredibly powerful package. I am trying to get an example script taken from the rdkit documentation to work, and it is generating an "Invariant Violation" error. The example script and the exact error message it gener