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Description

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.

The available standardization tasks include disconnecting metals, normalizing the drawing of functional groups, reionizing partially ionized acids, discarding salts and solvents, choosing a canonical tautomer, neutralizing charges and more.

Repository

https://github.com/mcs07/MolVS.git

Last Built

2 months, 1 week ago passed

Owners

Home Page

https://github.com/mcs07/MolVS

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Tags

cheminformatics, chemistry

Project Privacy Level

Public

Short URLs

molvs.readthedocs.io
molvs.rtfd.io

Default Version

latest

'latest' Version

master