RCSB Python tools for accessing and annotating PDB chemical components definitions.

Utilities for managing, comparing and searching PDB chemical component definitions. This module has internal dependencies on: OpenEye OECHEM toolkits, RDKIT, OpenBabel/Pybel, and CACTVS. These dependencies require separate installation that is described with each chemical package.

Download the library source software from the project repository:

git clone --recurse-submodules https://github.com/rcsb/py-rcsb_utils_chem.git

Optionally, run test suite (Python versions 3.8) using setuptools or tox:

  pip install -r requirements.txt
  python setup.py test

or simply run:

  tox

Installation is via the program pip. To run tests from the source tree, the package must be installed in editable mode (i.e. -e):

pip install -e .