TIPS of rdkit #RDKit #memorandum #chemoinformatics

As you know, rdkit is very attractive and active project for chemoinformatics. Recent version of rdkit has heteroshuffle enumerator. It is useful for generate new molecules. You can find the details of the method below. However in the drug discovery project, it is not needed enumerate all aromatic rings in the molecule I think. SoContinue reading “TIPS of rdkit #RDKit #memorandum #chemoinformatics”