inter and intra reaction handling in RDKit #RDKit

RDKit can handle reaction. Enumeration of many molecules with template reaction and building blocks are useful for library generation. Recently I have a question about how to handle intramolecular reactions with RDKit such as micro cyclization etc. In the case of amidation reaction that is often used for drug synthesis SMARTS query is below. ‘[C:1][C:2](=[O:6])[O:3].[N:4][C:5]>>[C:1][C:2](=[O:6])[N:4][C:5]’Continue reading “inter and intra reaction handling in RDKit #RDKit”

Advertisement