OCHEM with rdkit

A rule based system is an if-then statement. If this SMARTS pattern is present, then the chemical has this chemical mechanism (SN2, schiff base, etc.) and this biological mechanism. I use rdkit for a lot of these programs. I thought I would post this because it is a lot different from the machine learning approaches I would use that were data driven ie SVM, neural net, random forest. There’s also a number of physical chemistry and thermo based rule approaches that use formulas for QSAR models but I’ll just cover a really simple example here.