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Bioclipse scripts for Wikidata:WikiProject Chemistry

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bioclipse2wdchem

Bioclipse scripts for Wikidata:WikiProject Chemistry.

Most scripts make use of Magnus Manke's QuickStatements (QS).

create Wikidata items from SMILES

The createWDitemsFromSMILES.groovy script allows creating of QS statements starting with the SMILES. If the optional Qitem ID is given for the paper, then it is added to the new item too.

validate consistency of SMILES, mass, and InChI

The validate.groovy script runs over all chemical compounds and validates if various structure informal bits are consistent.

add links to the EPA CompTox Dashboard

The comptoxData.groovy script takes the data dump on Figshare with InChIKey to DSSTOX substance identifiers. Using exact InChIKey matches, it creates QS statements to add the mapping.

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