scripts.data.preprocessing.cleanStructs

Convert .pdb files into protein backbone .red.pdb files.

Usage:

python cleanStructs.py \
    --in_list_path <pdb_paths_file> \
    --out_folder <output_folder> \
    [-n <num_processes>]

<pdb_paths_file> should be a file of paths to .pdb files, with one path per line

<output_folder> will be where the outputted .red.pdb files are dumped, and will be structured as <output_folder>/<pdb_id>/<pdb_id>.red.pdb

See python cleanStructs.py --help for more info.

Functions

dataGen(in_path, out_folder)	Wrapper for extractBackbone for path manipuation and error catching.
extractBackbone(filename, outpath)	Given a PDB structure, extract the protein backbone atoms and dump it in a redesigned PDB file.
generateCoordsDir(in_list, out_folder[, ...])	Parallelize dataGen over a list of files.