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@stitam stitam released this 01 Jun 18:55
· 553 commits to master since this release
v1.0.0
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NEW FEATURES

  • get_cid() now can search by registry IDs (e.g. CAS RN), and can handle more complex requests like searching for similar compounds.
  • Retrieve chemical data from PubChem content pages with pc_sect().
  • get_etoxid() now can search by CAS, EC, GSBL and RTECS numbers. Added from = argument. [PR #241, added by @andschar]
  • nist_ri() now can search by name, InChI, InChIKey, or CAS. The cas argument is deprecated. Use query instead with from = "cas"

MINOR IMPROVEMENTS

  • all get_*() functions now output tibbles with a column for the query and a column for the retrieved ID
  • changes to arguments in get_*() functions to make them more consistent
  • aw_idx.rda is no longer included in the package as a data set. Instead, it is built by build_aw_idx() to tempdir().

BUG FIXES

  • nist_ri() returned malformed tables or errored if there was only one entry for a query
  • get_csid() now returns all csids when queried from formula
  • get_csid() returned an error when query was NA [PR #226, fixed by stitam]
  • get_chebiid() and chebi_comp_entity() fixed for invalid queries [PR #225, fixed by stitam]
  • get_cid() returned the PubChem ID of sodium when the query was NA [PR #223, fixed by stitam]
  • aw_query() returned a list for successful queries, NA for unsuccessful queries [PR #222, fixed by stitam]
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