MolVS 0.0.2

Molecule Validation and Standardization

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('C2(=C1C(=NC=N1)[NH]C(=N2)N)O')
'Nc1nc(O)c2ncnc-2[nH]1'

Installation

To install MolVS, simply run:

pip install molvs

Alternatively, try one of the other installation options.

Documentation

Full documentation is available at http://molvs.readthedocs.org.

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:

• Francis Atkinson’s Standardiser

• RSC Chemistry Validation and Standardization Platform (CVSP)

• PubChem Standardization Service

• Tripod Structure standardizer

• FDA Substance Registration System Standard Operating Procedure

• ChemAxon Structure Standardizer