A python wrapper around Bacting
Project description
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) is 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/cthoyt/pybacting
Download and install from source in development mode:
$ git clone https://github.com/cthoyt/pybacting
$ cd pybacting
$ pip install --editable .
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