lepingkyxk / pdb_cleaner Goto Github PK

there is a bug related to the "alternate location", in which the previous code only chose the " " and "A". However, some residues with "alternate locations" that contain " ", "B" and "C", without "A". Therefore, the previous code missing some atoms in the residues.

WANTED: dealing with NMR case block by block in the PDB files.

• rearrange the PDB_cleaner script
• read NMR PDB file model by model and set the model numbers as indices
• deal with each item (as in the x-ray PDB file) in each model (maybe use pandas groupby)