pybacting

Python wrapper around Bacting.

Usage

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

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:

import pybacting

print(pybacting.from_smiles("COC"))

Installation

Before installing, you'll need to make sure Maven (mvn) and Java 17 are available on your path. If you're on mac, use brew install maven.

$ pip install pybacting

Install the latest code from GitHub:

$ pip install git+https://github.com/BlueObelisk/pybacting

Download and install from source in development mode:

$ git clone https://github.com/BlueObelisk/pybacting
$ cd pybacting
$ pip install --editable .