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 fingerprint around this atom pair
(N-OG), while ignoring other ligand atoms. This would be similar to
protein-ligand interaction fingerprints.
Is it possible with OpenBabel?
Best wishes,
Marcos Vinicius Santana
M.Sc
Farmacêutico
Universidade Federal Fluminense
Laboratório de Antibióticos, Bioquímica, Ensino e Modelagem Molecular
(LABiEMol)
Niterói, RJ - Brazil
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