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MolVS: Molecule Validation and Standardization

PyPI package Conda package MIT license Azure DevOps tests

MolVS is a molecule validation and standardization tool, written in Python using the RDKit chemistry framework.

Building a collection of chemical structures from different sources can be difficult due to differing representations, drawing conventions and mistakes. MolVS can standardize chemical structures to improve data quality, help with de-duplication and identify relationships between molecules.

There are sensible defaults that make it easy to get started:

>>> from molvs import standardize_smiles
>>> standardize_smiles('[Na]OC(=O)c1ccc(C[S+2]([O-])([O-]))cc1')
'[Na+].O=C([O-])c1ccc(CS(=O)=O)cc1'

Installation

To install MolVS with Anaconda Python, simply run:

conda install -c conda-forge molvs

Alternatively, try one of the other installation options.

Documentation

Full documentation is available at https://molvs.readthedocs.io.

Contribute

  • Feature ideas and bug reports are welcome on the Issue Tracker.
  • Fork the source code on GitHub, make changes and send a pull request.

License

MolVS is licensed under the MIT license.

Similar projects

There are a number of projects with similar goals that take differing approaches:


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