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.