Re: [Rdkit-discuss] Reaction Arrows

Hi Libby, On Tue, Jan 23, 2018 at 11:19 PM, Phipps, Elizabeth C wrote: > > Thank you for the response. Just to clarify, your thought process is that > once you get the location/index of atoms you could be able to add in arrows > in specific locations? > Yeah. It's not the

Re: [Rdkit-discuss] RDKit and Google Summer of Code 2018

I know this isn't a particularly sexy job for a budding cheminformatician but... Work on the Python documentation!!! I love rdKit and occasionally think I'm pretty savvy but I can't tell you how often I'm scrolling through the documentation (or source) and either: a) discover something that

[Rdkit-discuss] similarity maps for regression models

Hello,   I'm curious, would it be possible to use regression models for similarity maps drawing or only classification ones?   If someone has a piece of code, I would appreciate this. Because I tried to modify the example given in the cookbook, but without success. Pavel.