Enumerate partial heteroaromatic rings in a molecule #RDKit #Chemoinformatics

I posted hetero shuffling before. It worked well but redundant. There is a nice code in RDKit UGM2017 material. URL is below. https://github.com/rdkit/UGM_2017/blob/master/Notebooks/Cole-Enumerate-Heterocycles.ipynb The code defined transformation with hard coding and seems nice. In case of real project, we sometime would like to do enumeration against partial substructure not all structure. I thought how toContinue reading “Enumerate partial heteroaromatic rings in a molecule #RDKit #Chemoinformatics”