Less permissive PDB format checking script

haddocking / pdb-tools

A dependency-free cross-platform swiss army knife for PDB files.

https://haddocking.github.io/pdb-tools/

Apache License 2.0

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Less permissive PDB format checking script #1

Closed mtrellet closed 8 years ago

mtrellet commented 8 years ago

Trigger WARNING if one ATOM/HETATM line has less than 80 columns
Check ATOM residue name against list of HADDOCK known aa and ligands
Check for good number formatting (x,y,z,occ,b)
Option to ignore absence of chain_id (checked by default)
Check if segid equals to chain_id
Avoid HADDOCK formatting errors upon submission

JoaoRodrigues commented 8 years ago

@mtrellet I would rather submit this to haddock tools or CSB tools. pdb-tools is supposedly a set of generic scripts and this seems rather tightly tied to HADDOCK.

amjjbonvin commented 8 years ago

A good point indeed - would fit in haddock-tools

mtrellet commented 8 years ago

Yes, would make more sense indeed ! Haddock-tools it is then.