Metadata-Version: 2.1
Name: pybacting
Version: 0.2.3
Summary: A python wrapper around bacting
Home-page: https://github.com/cthoyt/pybacting
Author: Charles Tapley Hoyt
Author-email: cthoyt@gmail.com
Maintainer: Charles Tapley Hoyt
Maintainer-email: cthoyt@gmail.com
License: MIT
Download-URL: https://github.com/cthoyt/pybacting/releases
Project-URL: Bug Tracker, https://github.com/cthoyt/pybacting/issues
Keywords: CDK,cheminformatics,chemistry
Platform: UNKNOWN
Classifier: Development Status :: 4 - Beta
Classifier: Environment :: Console
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Topic :: Scientific/Engineering :: Chemistry
Requires-Python: >=3.6
Description-Content-Type: text/markdown
Provides-Extra: docs
License-File: LICENSE

# pybacting

[![Tests](https://github.com/cthoyt/pybacting/actions/workflows/tests.yml/badge.svg)](https://github.com/cthoyt/pybacting/actions/workflows/tests.yml)
[![PyPI](https://img.shields.io/pypi/v/pybacting)](https://pypi.org/project/pybacting/)
![PyPI - License](https://img.shields.io/pypi/l/pybacting)
![PyPI - Python Version](https://img.shields.io/pypi/pyversions/pybacting)
[![Documentation Status](https://readthedocs.org/projects/pybacting/badge/?version=latest)](https://pybacting.readthedocs.io/en/latest/?badge=latest)
[![Code style: black](https://img.shields.io/badge/code%20style-black-000000.svg)](https://github.com/psf/black)
[![DOI](https://zenodo.org/badge/390711946.svg)](https://zenodo.org/badge/latestdoi/390711946)

Python wrapper around [bacting](https://github.com/egonw/bacting).

## Usage

Based on the example from the bacting page, you can do:

```python
from pybacting import cdk

print(cdk.fromSMILES("COC"))
```

Or you can use some of the more pythonic functions that wrap the functions
exposed through the `pybacting.cdk` object:

```python
import pybacting

print(pybacting.from_smiles("COC"))
```

## Installation

Before installing, you'll need to make sure Maven (`mvn`) is available on your
path. If you're on mac, use `brew install maven`.

```shell
$ pip install pybacting
```

Install the latest code from GitHub:

```shell
$ pip install git+https://github.com/cthoyt/pybacting
```

Download and install from source in development mode:

```shell
$ git clone https://github.com/cthoyt/pybacting
$ cd pybacting
$ pip install --editable .
```



