Re: [Rdkit-discuss] Ipc descriptor values too large for float32

Hi Christoph, I think same topic was discussed in github issue. You can use Use avg=True option to avoid the problem. I hope the URL would be help for you. https://github.com/rdkit/rdkit/issues/1527 Best regards, Taka 2019年4月5日(金) 18:37 Christoph Hillisch : > Hello all, > > I use RDKit to

Re: [Rdkit-discuss] Beta of the 2019.03 release available

Hi Greg, my Chembience RDKit image build with version 2019.03-b1b went fine (well, I just pull it with conda; in case someone is interested it is available with tag 0.2.10-beta-1 at Dockerhub). For the Postgres extension (which I still compile myself during the Docker build against Postgress),

[Rdkit-discuss] Ipc descriptor values too large for float32

Hello all, I use RDKit to calculate descriptors, which I use to train a random forest model in scikit-learn. Since I do not scale my training data, I run into the problem that the descriptor Ipc may contain huge figures (1E+50), which then are too large for the data type float32 used in