webchem 0.0.6
======================

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()



webchem 0.0.5.0
======================

NEW FEATURES

* is.smiles() checks SMILES strings, by parsing via (R)CDK.
* get_wdid() and wd_indent() to retrieve information from wikidata.
* get_etoxid() can handle multi inputs (interactive mode, best match, first match, NA and all matches).
* ci_query() can handle multi inputs (interactive mode, best match, first match and NA).
* cs_prop() queries predcitions (ACD and EPiSuite) from ChemSpider

MINOR IMPROVEMENTS

* webchem uses exclusively xml2 (instead of XML).
* All function return source_url for (micro-)attribution of sources
* cs_compinfo(): names of returned list changed.
* cs_extcompinfo():
  - names of returned list changed
  - result is numeric where appropriate
* cir(): result is numeric where appropriate.
* unified naming scheme of functions.
* is.inchikey_cs() has been integrated into is.inchikey().
* aw_query() returns multiple inchikey if found.
* pan() now returns chemical name and matched synonym.

BUG FIXES

* utility functions are not vectorized and throw an error.
* chemid() did mot work with inchikey as input.
* ppdb_idx returned duplicated CAS values, which caused ppdb() to fail.
* ppdb() failed in some cases because of false encoding.
* etox_*() functions are more robust.
* ci_query() failed if multi hits were found. Now returns first hit.
* aw_fuery() failed if inchikey was not found.

DEPRECATED FUNCTIONS

* pan_query() replaces pan()
* aw_query() replaces alanwood()
* get_pcid() replaces get_cid()
* pc_compinfo() replaces cid_compinfo()
* ci_query() replaces chemid()
* pp_query() replaces physprop()

DEFUNCT FUNCTIONS

* csid_compinfo()
* csid_extcompinfo()




webchem 0.0.4.0
======================

NEW FEATURES

* chemid() to query ChemIDplus http://chem.sis.nlm.nih.gov/chemidplus/.
* is.inchikey() and is.cas() to check if a string is valid inchikey or CAS registry number.
* parse_mol(): A simple molfile parser.
* Functions to work with ChemSpider InChI API:
  + cs_csid_mol() : convert csid to mol
  + cs_inchikey_csid() : convert inchikey to csid
  + cs_inchikey_inchi() : convert inchikey to inchi
  + cs_inchikey_mol() : convert inchikey to Molfile
  + cs_inchi_csid() : convert inchi to csid
  + cs_inchi_inchikey : convert inchi to inchikey
  + cs_inchi_mol() : convert inchi to molfile
  + cs_inchi_smiles() : convert inchi to smiles
  + cs_smiles_inchi() : convert smiles to inchi
  + These are all wrapped into cs_convert()
  + is.inchikey_cs() : Check via ChemSpider if inchikey is valid
* webchem has now a zenodo doi, please cite if you use it.


MINOR IMPROVEMENTS

* cts_compinfo() checks if input is a inchikey (via exported function is.inchikey()).
* cts_compinfo() is now more robust and verbose, if problems are encountered
* alanwood() returns separate inchi and ichikeys in case of isomers.
* alanwood() returns also subactvity (e.g. $Fluazinam$activity [1] "fungicides" and $Fluazinam$subactivity [1] "pyridine fungicides").
* physprop() also returns boiling and melting points. Moreover, values are now numeric.


BUG FIXES

* alanwood() returns only results for first match in case of multiple links found
* physprop() stopped working after change of SRC to https, fixed now.
* changed etox_* functions to https


DEPRECATED FUNCTIONS

* ppdb() replaces ppdb_query() and accepts individual index as created by ppdb_buildidx().
* cir() replaces cir_query().
* cs_compinfo() replaces csid_compinfo()
* cs_extcompinfo() replaces csid_extcompinfo()


DEFUNCT FUNCTIONS

* allanwood()




webchem 0.0.3
======================

NEW FEATURES

* Query SRC PHYSPROP Database with physprop().
* Query the ETOX ID with get_etoxid(); query basic information with etox_basic();
  quality targets with etox_targets() and test results with etox_tests().
* Query PPDB with ppdb_query()

MINOR IMPROVEMENTS

* added exceptions/checks to tests
* improved robustness of cir_query()

BUG FIXES

* Correct the spelling of Alan Wood and rename function allanwood() to alanwood() [contribition of @jranke]



webchem 0.0.2
======================

NEW FEATURES

* Query the PAN Pesticides Database with pan().
* Query Allan Woods Compendium of Pesticide Common Names with allanwood().

MINOR IMPROVEMENTS

* Added checks for user input.
* Fixed documentation, added example for bulk processing.
* cts_convert() returns NA if no result was found.
* Set 'verbose = TRUE' as default for all functions.
* Added unit tests.
* All functions return silently NA, if API is not reachable.

BUG FIXES

* cts_convert() does not ignore 'first' argument.
* get_csid() did not return NA, if there was a problem with the API.
* Many functions returned 'NA2+' if NA was given - now return NA by default.
* Many fixes in NA handling, e.g. when no hit was found.
