Hi Marcos,
There is no straightforward way to do it OpenBabel, I've recentrly
developed such fingerprint (Protein-Ligand Extended Connectivity FP) and
presented it on RDKit UGM
https://github.com/rdkit/UGM_2017/blob/master/Posters/Wojcikowski-PLEC_fingerprint.pdf
PLEC Basically is what you've su
Is it possible to calculate circular fingerprints around a predefined
atom/atom-pair?
For example, I'm using a PDB file containing a ligand (LIG) showing a
nitrogen atom (e.g. N) that interacts with an oxygen atom of a serine
residue (let's call it OG).
What I want is to generate a circular finge
