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natedey / RINRUS

Residue Interaction Network ResidUe Selector
MIT License
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Fixing .split(":") for when the pdb file does not have a chain ID. #35

Closed tsantaloci closed 11 months ago

tsantaloci commented 1 year ago

~/git/RINRUS/bin/check_residue_atom.py sel_keys dictionary, arpeggio seed selection gets wonky if there is no chain ID and probably some others

tsantaloci commented 1 year ago

or letting the user know that there has too be a chain ID in the PDB file

natedey commented 1 year ago

Good catch. yeah, I wonder if this is something that breaks the webserver too... Can we have it just add an "A" chain to the first "modify" pdb if no chain is specified in the initial PDB?

tsantaloci commented 1 year ago

I was going to add a if statement. kinda like, if ':' in line: a = a.split(:) res[a[0],a[1]]='' else: res[a]=''

tsantaloci commented 12 months ago

We should just use the index number and not split at all. This will solve bugs like this TER 2205 SER A 536
HETATM 2206 N PTR1A153

natedey commented 11 months ago

false alarm! Taylor fixed/reverted