pybacting

Python wrapper around Bacting.

2
contributors
107 commitsLast commit ≈ 6 days ago10 stars2 forks

Description

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"))
Keywords
Programming language
  • Python 100%
License
</>Source code
Packages
pypi.org

Participating organisations

Maastricht University

Contributors

EW
Egon Willighagen
CTH
Charles Tapley Hoyt

Related software

Bacting

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Chemistry Development Kit

CH

Open Source cheminformatics library.

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