An experiment with MorganFP #RDKit #chemoinformatics

Tokyo Olympic opening ceremony is coming. I hope the Olympic will be safe and secure. Today I tested to compare fingerprints from molecule and fragments. Because if I can construct the identical fingerprint from fragments, it’s useful. Following code is very simple example used 1,3 and 1,2 di-substituted benzene. I calculated fingerprint of each moleculeContinue reading “An experiment with MorganFP #RDKit #chemoinformatics”