pdb_split_atom_hetatm.md

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Separating ATOM and HETATM sections

A script that automatically creates separate PDB files with only ATOM (protein) and HETATM (usually ligand) section of input PDB files.

Usage

Run ./pdb_split_atom_hetatm.py --help for usage information:

usage: pdb_split_atom_hetatm.py [-h] [-i INPUT]

Autmatically creates separate PDB files from ATOM and HETATM lines in a PDB file.

optional arguments:
  -h, --help            show this help message and exit
  -i INPUT, --input INPUT
                        Path to directory that contains PDB files.

Example

Input:

A directory that contains 1 or multiple PDB files.

Command:

./pdb_download.py -i ~/Desktop/codes.txt -o ~/Desktop/pdbs

Screenshot of File Output:

Subdirectories that were created with the files that either contain only the ATOM section or the HETATM section.