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webchem v0.1.0
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@eduardszoecs eduardszoecs released this 03 Mar 22:56
· 1168 commits to master since this release
v0.1.0
fc54794

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()
Assets 3
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