What this tool does

This tool will fetch one PubChem Assay file after another and concatenating them. It is possible to optionally filter by PUBCHEM_ACTIVITY_OUTCOME.

Columns in the result file:

• column 1: PubChem AID (assay id)
• column 1: PubChem SID (substance id)
• column 2: PubChem CID (compound id)

• column 3: PubChem Activity Outcome

  1-Inactive 2-Active 3-Inconclusive 4-Unspecified 5-Probe

• column 4: PubChem activity score, the higher value, the more active
• column 5: Test result specific comment
• column 6 and beyond: All remaining columns starting from the 7th column are the TID "names" defined in the associated assay description given by the XML file under the corresponding Description/ directory. These "names" can also be found in the "Result Definitions" section of the assay summary page: e.g. http://pubchem.ncbi.nlm.nih.gov/assay/assay.cgi?aid=2244#aDefinitions

Output

The output will be one large SMILES file.