Re: [Rdkit-discuss] atom mapping in reaction searches

Hi Sebastian, I'm a bit mystified by this and am going to have to dig around a bit to see if I can figure out what's going on. -greg On Wed, May 9, 2018 at 9:59 PM Sebastian Wandernoth wrote: > Hey guys, > > any chance to get an answer on my issue? Even if the answer is

[Rdkit-discuss] question on rdRGroupDecomposition

Hi All, I'm hoping someone can help me with rdRGroupDecomposition. I'd like to be able to specify specific R-group locations AND match cases where R=H. The example below illustrates what I'm talking about. When RGroupDecompositionParameters.onlyMatchAtRGroups = True, cases where R == H are

Re: [Rdkit-discuss] Chembience

Hello, I have released Chembience 0.2.0: it includes an update to RDKit 2018.03 and also provides Jupyter as new base App container type. https://github.com/chembience/chembience (so, assuming you have Docker and docker-compose installed on your computer, you are a few, easy commands away from