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('[Na]OC(=O)c1ccc(C[S+2]([O-])([O-]))cc1') '[Na+].O=C([O-])c1ccc(CS(=O)=O)cc1'
To install MolVS with Anaconda Oython, simply run:
conda install molvs
Alternatively, try one of the other installation options.
Full documentation is available at http://molvs.readthedocs.io.
MolVS is licensed under the MIT license.
There are a number of projects with similar goals that take differing approaches:
Release history Release notifications | RSS feed
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
|Filename, size||File type||Python version||Upload date||Hashes|
|Filename, size MolVS-0.1.1.tar.gz (61.9 kB)||File type Source||Python version None||Upload date||Hashes View|