[Rdkit-discuss] rdkit-postgresql cartridge not included in repository install?

Hi all, I was able to get the rdkit-postgresql cartridge working in a conda virtual env after installing everything (rdkit, postgresql, rdkit-postgresql cartridge) on a linux VM after getting help in this thread. The gist of the problem

[Rdkit-discuss] Different default behaviour for Kekulize in Python and C++

Hi All, As I've been transliterating the GettingStartedInPython to GettingStartedInC++, I've noticed that you get different default behaviour from Kekulize in the two languages: m = Chem.MolFromSmiles('c1c1') print( 'Order : {}'.format( m.GetBondWithIdx(0).GetBondType() ) ) print( 'Aromatic

Re: [Rdkit-discuss] Issues with rdkit and postgresql cartridge conda installation

Greg, First off, thanks very much for the speedy and helpful response. I apologize for not getting back and thanking you sooner. It was midterm time and I haven't had much time for anything besides studying. As for your suggestion, installing the rdkit-postgresql cartridge with conda worked

Re: [Rdkit-discuss] RDKit patch releases in conda?

Hi Riccardo, > are you working on Windows? Pre-built conda packages targeting the 2016.03 > patch releases are at this time only available for linux and osx. Yes, I'm afraid so... > an additional patch release was tagged before the UGM, and I think it wasn't > yet pushed to the anaconda

Re: [Rdkit-discuss] RDKit patch releases in conda?

Hi Greg (and Riccardo), > Riccardo had pushed binaries for Linux and I have done most of the mac > versions, but doing windows builds, which I suspect is what you want, is > enough of a barrier that we haven't done those. > There is an ongoing discussion about resolving this problem, but it is

Re: [Rdkit-discuss] RDKit patch releases in conda?

Hi James, On Wed, Nov 2, 2016 at 3:11 PM, James Davidson wrote: > I think I probably know the answer to this already, but wanted to double > check – did any of the four 2016_03 patch releases ever get pushed to conda? > > I only seem to get 2016_03_1 with “conda update

[Rdkit-discuss] RDKit patch releases in conda?

Dear All, I think I probably know the answer to this already, but wanted to double check - did any of the four 2016_03 patch releases ever get pushed to conda? I only seem to get 2016_03_1 with "conda update -c https://conda.anaconda.org/rdkit rdkit" (if not available then I guess this is

Re: [Rdkit-discuss] compiling with the RDKit with cairo on Fedora

On Tue, Nov 1, 2016 at 1:48 PM, Paul Emsley wrote: > > Hi Greg and Gianluca (in particular), > > [meta: I think this is an RDKit issue rather than a Fedora one (I might be > wrong)] > > I installed rdkit-2016.03.2-6.fc24.x86_64 and now am trying to compile my >

Re: [Rdkit-discuss] HasSubstructMatch return False where it shouldn't

Hi Michal, The first test that I do when things like this happen is to try using the RDKit's default behavior and checking if I get the results I expect. In this case I do: if I read the molecule from the mol block with sanitization then I get a match. Now the question is why it's not happening