Set check overlapping residue as an option

pierrepo / grodecoder

GroDecoder extracts and identifies the molecular components of a structure file (PDB or GRO) issued from a molecular dynamics simulation.

https://grodecoder.streamlit.app/

BSD 3-Clause "New" or "Revised" License

0 stars 1 forks source link

Set check overlapping residue as an option #15

Closed pierrepo closed 5 months ago

pierrepo commented 5 months ago

Sometimes, residue numbering of multiple chains starts at 1 in a same .gro file.

Checking the overlap of residues between multiple graphs (molecules) in not pertinent in this case, as the verification procedure is based on residue ids.

This PR sets the overlapping verification as optional.

KarinDuong commented 5 months ago

@pierrepo I can't merge this review, I have a conflict

pierrepo commented 5 months ago

ok, I'm handling it.

pierrepo commented 5 months ago

@KarinDuong this should be ok now