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chemosim-lab / ProLIF

Interaction Fingerprints for protein-ligand complexes and more
https://prolif.readthedocs.io
Apache License 2.0
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Residue Numbers #186

Closed Anujkumarp closed 4 months ago

Anujkumarp commented 4 months ago

Actually, my protein structure had few missing residues in the beginning. Like from 1 to 4. While computing fingerprint Interactions it is renumbering the residues. Because of that my residues numbers of protein structure are changed. Now, GLU107 becomes GLU103, ALA74 becomes ALA70 like that. Is there any way to correct it ?

cbouy commented 4 months ago

ProLIF just uses the residue numbers as parsed by MDAnalysis. If you do u.residues.resids you should see those "incorrect" numbers, but you can manipulate them as you want, i.e. u.residues.resids += 4 should do the trick in your case.

Please close the issue if this solves your problem

Anujkumarp commented 4 months ago

Thank you for the support it works.