[Rdkit-discuss] Element in reaction

Hello all, I am working on reactions in generalized form, such as rxn = AllChem.ReactionFromSmarts('[C:1]=[N,O,S:2]>>[C:1]-[*:2]') Is there an easy way to find out what were the elements in the reactant? Was the second atom an oxygen, nitrogen or sulfur? I hope someone can help me with this

[Rdkit-discuss] Conda-rdkit custom build

Hi Greg, I would be using it for myself, and maybe a few other labmates who are interested. After reading more about conda build, I have tried editing the meta.yaml file to point to my fork of rdkit/rdkit with the necessary changes. This works mostly, except now the build fails the tests. This

Re: [Rdkit-discuss] Building RDKit from source

This might also be of interest, I have a Dockerfile here which builds RDKit, including the postgresql cartridge: https://github.com/JBEI/clusterCAD/blob/master/debian-cheminformatics/Dockerfile Sincerely, Tyler Backman On Tue, Oct 3, 2017 at 2:45 AM, Greg Landrum wrote:

Re: [Rdkit-discuss] How to number the outputs of a reaction?

Hi Jennifer, On Mon, Oct 2, 2017 at 12:59 AM, Jennifer Wei wrote: > > I have one more question: I am a bit stuck as to how to rebuild my rdkit. > Ideally I would like to create a separate conda environment with the > modified rdkit. I have mostly followed the

Re: [Rdkit-discuss] Building RDKit from source

Thanks for sharing that Kovas. I'm sure this will be helpful for people who don't want to/can't use anaconda. Best, -greg On Mon, Oct 2, 2017 at 7:34 PM, Kovas Palunas wrote: > Hi all, > > > I thought I'd share a script I wrote to build RDKit and Boost together >