Ok, stay home, play around from home...NO DATASET TO TRAIN!!! AHHHHH!!!! Then comes the nice deepchem dataset with variety of sample dataset. Or there is Binding DB and so on.https://github.com/deepchem/deepchem#citing-deepchemhttp://www.b…

Had a play around with KNIME DB this time. Downloaded sqlite ChEMBL database from ChEMBL homepage. Then connected and made this simple sampling workflow. All you need to do is unzip the ChEMBL sqlite file and set the Connector node almost …

Yesterday, I wondered ChEMBL all MMP is possible or not. It sure can be done but very brute force in KNIME and my home PC??? I don't think so, but where is the bottleneck? So I tried this for fun. Downloaded SDF because I didn't even want …