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 …

Second post of today but I though I would separte. Glancing through ChEMLB DB homepage and blogs for previous post guided me to this article. http://chembl.blogspot.com/2020/01/new-chembl-ligand-based-target.html which led me to... https:/…

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 …

One day, I checked my favourite nodes group, of course, RDKit nodes and found RDKit R-Group Decomposition was (Deprecated, sayonara, ofuko-su) and another node with same name was there. OK, super excited because what I wanted was to show w…