[Rdkit-discuss] tautomers in rdkit

ED_CATIONS | \                                          rdchem.ResonanceFlags.UNCONSTRAINED_ANIONS)  with some post-filtering for e.g. carbocations, but feel that it may be more efficient to put user defined constraints on each atom during the backtracking loops, as Roger suggests. Looking forward to hearing your thoughts on this. Best regards, Ma

Re: [Rdkit-discuss] Coordgen library questions

Hi Lukas, according to the source code:https://github.com/rdkit/rdkit/blob/master/External/CoordGen/CoordGen.h double coordgenScaling = 50.0; the default scaling factor, actually more like a "shrinking factor" seems to be 50, producing bond lengths of 1A. For 1.5A bond lengths, you would

Re: [Rdkit-discuss] Line recall/edit non-functional in Python 3.6.5 interpreter from miniconda3 RDKit install?

Dear Ian, print(Chem.MolToMolBlock(ps[0][0]))   produces: RDKit 2D 6 5 0 0 0 0 0 0 0 0999 V2000 6.49520.75000. O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0. C 0 0 0 0 0 0 0 0 0 0 0 0 3.89710.75000. C 0