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:
toxInstallation 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 .