pdb-scrape

Fetches necessary files from the protein data bank for collation and alignment with xchem-align

Usage (at DLS)

1. If you are on a DLS linux machine:

source /dls/science/groups/i04-1/software/max/load_py310.sh

2. See the help screen:

$PDB_SCRAPE/pdb-scrape --help

3. Run the scraper:

$PDB_SCRAPE/pdb-scrape pdb_codes.txt

Installation (if not at DLS)

This program requires a modern python (>=3.10) installation

1. Clone this directory

git clone git@github.com:xchem/pdb-scrape

2. Install pre-requisites

pip install --upgrade molparse tqdm

3. Create an environment variable to point to the directory (best to put it in your bash_profile or bashrc)

export PDB_SCRAPE=/path/to/pdb-scrape