[Rdkit-discuss] returning multiples matrixes in python

Dear All, I’m working on a c++ reimplementation of random Coulomb matrix generator via RDKit. I was able to generate one matrix per conformer but how to pass multiples matrixes per conformer ? At the end I need a list of matrixes in numpy for each conformer. Best regards, Guillaume

Re: [Rdkit-discuss] RDKIT 2018.3 and MMPDB problem

Dear Andrew, I had some time to set an environment for it and test it: it works fine, as far as my tests go. I will switch to this version and to the latest RDKIT now. Thanks a lot for your help. some questions: Is there any plan to: include MCS as a fragmentation method? extend to matched

Re: [Rdkit-discuss] MolsToGrid change legends fontsize

Here's a gist that shows how to do what, I think, you're looking for: https://gist.github.com/greglandrum/d5f12058682f6b336905450e278d3399 I hope this helps, -greg On Mon, May 7, 2018 at 6:01 PM Maria Jose Falaguera Mata < mjfalagueram...@gmail.com> wrote: > Hi Greg, > > Thanks for your

Re: [Rdkit-discuss] MolsToGrid change legends fontsize

Hi, On Mon, May 7, 2018 at 12:13 PM Maria Jose Falaguera Mata < mjfalagueram...@gmail.com> wrote: > > I am trying to increase the legends fontsize of a MolsToGrid object. > This is possible to do, but it's not currently easy. I'm going to create an issue for this so that we can do something

Re: [Rdkit-discuss] RDKIT 2018.3 and MMPDB problem

Dear Andrew, I installed following version of mmpdb with new version of rdkit. And it worked fine! I appreciate your work. Kind regards, Takayuki On Apr 27, 2018, at 00:20, Andrew Dalke wrote: > Please try out: > http://dalkescientific.com/mmpdb-2.1b1.tar.gz > > or

[Rdkit-discuss] MolsToGrid change legends fontsize

Hi! I am trying to increase the legends fontsize of a MolsToGrid object. Can anybody help me? Thanks a lot! -- Check out the vibrant tech community on one of the world's most engaging tech sites, Slashdot.org!