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|Original author(s)||Junguk Hur|
|Stable release||3.6.0 / 2016-03-31|
|Operating system||Microsoft Windows|
|License||GNU GPL 2.0|
PubChemSR is a MS-Windows-based data search and retrieval tool for the NCBI's public chemical database PubChem. This tool is under active development by Dr. Junguk Hur at the University of North Dakota.
New version release
Version 3.6.0 became available as of 31 March 2016.
- Fix: PubChemSR now uses a URL-based NCBI eUtilities rather than the SOAP-based method, which was discontinued in 2015.
- PubChemSR is written in MS Visual Basic .Net
- PubChemSR is implemented by using NCBI's Entrez via SOAP interface.
- simple text based search at Entrez, e.g. acetaminophen
- structure search at PubChem's structure search page, e.g. CC(=O)NC1=CC=C(C=C1)O
- batch search for multiple queries available in 'BatchSearch' mode, e.g., acetaminophen, isatin, aspirin
PubChemSR supports a bulk download of selected data fields for multiple chemicals.
- Users can easily select only the fields of interest.
- UIDs (unique identifier) can be manually entered or copied after simple text or structure search.
- Retrieved data can be shown in doc-format, tab-delimited format, or HTML page.
- Retrieved data can be exported to the MS EXCEL program or to a simple text file for further use.
- BatchSearch supports extract specific data field (like SMILES) for multiple queries.
- BioAssayRetriever can automatically retrieve actual bioassay data and be merged into bulk download data files.
- Typos can be automatically corrected via NCBI's eSpell
- Structure images are displayed after simple search.
- The number of maximum results per each query can be adjusted.
- Junguk Hur, David J Wild: PubChemSR: A search and retrieval tool for PubChem, Chemistry Central Journal 2008, 2:11 doi:10.1186/1752-153X-2-11