I realized I didn't do this before but do tend to do this to see the tree. So here is the simple workflow. So Simple and GUI by KNIME. and the result Yes, too many data points. But wanted to see how much time it takes to calculate this.600…

What I always wanted... That's what I'm talking about!! Thanks to L. Jonsson so much!! so let't DO IT! The workflow is just like the PCA example I posted earlier BUT the result is so different! coz it's t-SNE... marvellous... just fantasti…

So, it's good that I can analyze chemical space but where is my molecules of interest in there? Simple way is to color and size by additional column like "MINE". At the bottom of this pic, I made "color vals" and "size vals" to mine column…

Time to try SOM in KNIME now... So, what I did File Reader: Reads csvRDKit Fingerprint: ECFP4Expand Bit Vector: into columnsColumn Filter: to delete all 0 valuesPCA: to speed up the processSOM: SOM by defaultCluster Assigner: assigns clust…

What's the BEST method to interpret molecules so that computer can understand. I know this sentence itself is somewhat... BUT this is what I would like to do. Isn't this what we all want to do!? Well, so far in 2019, April, I would say ECF…

Bit of modification to previous post to k-means cluster the chemicals. So these nodes are from previous workflow... File Reader: Read csv file Column Filter: Filter out non-SMILES paramters RDKit Descriptor Calculation: Used All Descriptor…

So, a simple workflow but does it's job. File Reader: Read csv file Column Filter: Filter out non-SMILES paramters RDKit Descriptor Calculation: Used All Descriptors!!!! Normalizer: Gaussian (but 0 to 1 could be good too) PCA: Into 3 Dimen…