GLARE algorithm using RDKit with python3

Now version of RDKit has many tools. And I interested in the Glare algorithm. https://github.com/rdkit/rdkit/blob/master/Contrib/Glare/glare.py This algorithm is used for good quality library generation from large set of reagents. In the method, key point is pre calculation of reagent properties and sum the value for product. So, It does not need calculate product property onContinue reading “GLARE algorithm using RDKit with python3”

Advertisement