Group-Developed Software

  • Primary Software

  • ChemDataExtractor

  • A toolkit for automated extraction of chemical information from the scientific literature.
  • Publication: M.C. Swain, J.M. Cole, J. Chem. Inf. Model, DOI: 10.1021/acs.jcim.6b00207>

  • MolVS: Molecule Validation and Standardization

  • Standardize chemical structures to improve data quality, help with de-duplication and identify relationships between molecules.

  • Python Interfaces to Public Chemistry Databases & Web Services

  • PubChemPy

  • Python interface for PubChem that allows searching by name, substructure and similarity to retrieve structures, properties and depictions.

  • ChemSpiPy

  • Python interface for searching ChemSpider to retrieve structures, properties and spectra.

  • CIRPy

  • Python interface for the Chemical Identifier Resolver (CIR) that can resolve any chemical identifier to another chemical representation.