Software Open Access

mcs07/PubChemPy: PubChemPy v1.0.4

Matt Swain; Rickard Sjögren; zachcp; hsiao yi; Leonardo Lazzaro; Björn Dahlgren

Implemented enhancements:

  • Discrepancy between the CACTVS fingerprint spec and Compound.fingerprint #15
  • Using pubchempy / urllib behind proxy #11

Fixed bugs:

  • Two substance tests out-of-date #20
  • Xref-queries always 404 #18
  • TypeError when trying to download a compund with None as cid #13
  • On certain Compounds, the atoms() function fails #5

Merged pull requests:

  • Switch to using pytest for tests #23 (mcs07)
  • Decode CACTVS fingerprint to binary string #22 (mcs07)
  • Allow requests with xref input #19 (RickardSjogren)
  • add get_sdf function #17 (hsiaoyi0504)
  • fix #13 check if identifier is None and raise an exception to let the user know that the identifier is invalid #14 (llazzaro)
  • Add syntax highlighting and output to README example. #7 (bjodah)
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Publication date:
April 11, 2017
DOI:
10.5281/zenodo.541438

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Version v1.0.4 10.5281/zenodo.541438 Apr 11, 2017
Version v1.0.3 10.5281/zenodo.16301 Mar 24, 2015
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