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…

I don't like programming, but I do want to QSAR at home. Then came across KNIME. https://www.knime.com/ Looks really cool so decided to leave posts here with what I can do at home using KNIME and sample data available from internet. gonna …