https://github.com/cthoyt/pybacting

A Python wrapper around Bacting (https://github.com/egonw/bacting)
https://github.com/cthoyt/pybacting

Last synced: 16 days ago
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A Python wrapper around Bacting (https://github.com/egonw/bacting)

• Host: GitHub
• URL: https://github.com/cthoyt/pybacting
• Owner: cthoyt
• License: mit
• Created: 2021-07-29T12:10:12.000Z (over 3 years ago)
• Default Branch: main
• Last Pushed: 2024-05-12T10:25:26.000Z (6 months ago)
• Last Synced: 2024-10-14T02:23:37.925Z (about 1 month ago)
• Language: Python
• Homepage:
• Size: 74.2 KB
• Stars: 9
• Watchers: 4
• Forks: 2
• Open Issues: 1
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

        
# 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 .

```