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Published March 3, 2016 | Version v0.1.0
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webchem: webchem v0.1.0

  • 1. University of Koblenz-Landau
  • 2. Scientific consultant

Description

webchem v0.1.0

NEW FEATURES

  • added cts_to() and cts_from() to retrieve possible ids that can be queried.
  • cts_(), pp_query(), cir_query(), get_cid(), get_etoxid(), etox_(), pan_query() get_wdid(), aw_query(), get_csid(), cs_prop(), cs_compinfo() and ci_query() can handle multiple inputs.
  • pc_prop() queries properties and pc_synonmy() synonyms from PUG-REST.
  • added extractors for webchem objects: cas(), inchikey() and smiles().

MINOR IMPROVEMENTS

  • rewrite of pubchem functions using PUG-REST
  • chemspider: better use of NA in input (=return NA)
  • more robust matching in get_etoxid

BUG FIXES

  • pan_query() did not return numeric values
  • get_cid() failed with multiple results

DEPRECATED FUNCTIONS

DEFUNCT FUNCTIONS

  • ppdb_query() has been removed due to copyright issues. The new ppdb_parse() parses only a html, but does not interact with the database
  • pan()
  • alanwood()
  • get_cid()
  • cid_compinfo()
  • chemid()
  • physprop()

Files

webchem-v0.1.0.zip

Files (176.6 kB)

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