Metadata-Version: 2.4
Name: rcsb.utils.chem
Version: 0.85
Summary: RCSB Python Chemical Utility Classes
Project-URL: Homepage, https://github.com/rcsb/py-rcsb_utils_chem
Author-email: John Westbrook <john.westbrook@rcsb.org>
Maintainer-email: Dennis Piehl <dennis.piehl@rcsb.org>
License-Expression: Apache-2.0
License-File: LICENSE
Classifier: Development Status :: 5 - Production/Stable
Classifier: Intended Audience :: Developers
Classifier: Natural Language :: English
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.12
Requires-Python: >=3.9
Requires-Dist: mmcif>=1.0.0
Requires-Dist: openeye-toolkits>=2022.1.0
Requires-Dist: rcsb-utils-io>=1.48
Requires-Dist: rcsb-utils-multiproc>=0.18
Requires-Dist: wrapt-timeout-decorator>=1.3.1
Provides-Extra: tests
Requires-Dist: black>=21.5b1; extra == 'tests'
Requires-Dist: check-manifest; extra == 'tests'
Requires-Dist: coverage; extra == 'tests'
Requires-Dist: flake8; extra == 'tests'
Requires-Dist: pylint; extra == 'tests'
Requires-Dist: tox; extra == 'tests'
Description-Content-Type: text/markdown

# py-rcsb_utils_chem

[![Build Status](https://dev.azure.com/rcsb/RCSB%20PDB%20Python%20Projects/_apis/build/status/rcsb.py-rcsb_utils_chem?branchName=master)](https://dev.azure.com/rcsb/RCSB%20PDB%20Python%20Projects/_build/latest?definitionId=20&branchName=master)

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

## Introduction

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.

### Installation

Download the library source software from the project repository:

```bash

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

```

Optionally, run test suite (Python versions 3.9) using
[tox](http://tox.readthedocs.io/en/latest/example/platform.html):

```bash
tox
```

Installation is via the program [pip](https://pypi.python.org/pypi/pip).  To run tests
from the source tree, the package must be installed in editable mode (i.e. -e):

```bash
pip install -e .
```
