PDBPreprocessor: The added ACE NME residues overlap if there is a 1 residue gap.

GLYCAM-Web / gmml

Glycam Molecular Modeling Library

GNU Lesser General Public License v3.0

4 stars 10 forks source link

PDBPreprocessor: The added ACE NME residues overlap if there is a 1 residue gap. #128

Closed gitoliver closed 6 months ago

gitoliver commented 2 years ago

Rob suggested building in the missing residue, but this is unrealistic with the current code. Do we trust the missing residue info in the REMARK cards? For now just report to user and let them fix it manually as they wish.

gitoliver commented 6 months ago

handled by the Residue::isWithinBondingDistance function: https://github.com/GLYCAM-Web/gmml/blob/e502def5358496fb31a067b54113ed76b2048ab1/src/CentralDataStructure/Readers/Pdb/pdbModel.cpp#L230