[Rdkit-discuss] number of pi electrons

Hi I'm interested in the number of pi electrons. I have a molecule which has smiles C=Cc1c1. And mol = Chem.MolFromSmiles('C=Cc1c1') for atom in mol.GetAtoms(): npibond = Chem.AtomPairs.Utils.NumPiElectrons(atom) print npibond gives 1 1 1 1 1 1 1 1 as expected. However the

[Rdkit-discuss] Python argument types did not match C++ signature

Hi RDKitters, I'm a bit lost with boost::python/RDKit/MacOSX. I have a boost::python function: RDKit::ROMol *hydrogen_transformations(const RDKit::ROMol r); which is exposed like this: BOOST_PYTHON_MODULE(pyrogen) { def(hydrogen_transformations, hydrogen_transformations,

Re: [Rdkit-discuss] number of pi electrons

Hi Eleanor, The behavior you describe below is a bug (it's this one: https://github.com/rdkit/rdkit/issues/334). It had been fixed in the C++ version of the code, but I forgot to fix the older python implementation. I just made that fix and checked it in, so the github version should yield the

Re: [Rdkit-discuss] Python argument types did not match C++ signature

Hi Paul, On Tue, Oct 14, 2014 at 11:22 PM, Paul Emsley pems...@mrc-lmb.cam.ac.uk wrote: I'm a bit lost with boost::python/RDKit/MacOSX. I have a boost::python function: RDKit::ROMol *hydrogen_transformations(const RDKit::ROMol r); which is exposed like this:

Re: [Rdkit-discuss] Python argument types did not match C++ signature

On Oct 14, 2014, at 8:41 PM, Greg Landrum greg.land...@gmail.com wrote: Hi Paul, On Tue, Oct 14, 2014 at 11:22 PM, Paul Emsley pems...@mrc-lmb.cam.ac.uk wrote: I'm a bit lost with boost::python/RDKit/MacOSX. I have a boost::python function: RDKit::ROMol

Re: [Rdkit-discuss] Using CUDA inside of rdkit (and a shameless plug)

Hello Jan, Thank you for your work to simulate the ROCS volume overlap. It looks interesting, so I have been following your web page. I am running RDKit_2014_03. There is no rdShape module. Do I need to get it from github? If so, where is it? Or can I just wait for 2014_09? I am also comparing