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search for RIs by name, inchi, or inchikey in addition to CAS #232

Merged
merged 27 commits into from
Apr 16, 2020
Merged

search for RIs by name, inchi, or inchikey in addition to CAS #232

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d05e952
working on more query types for NIST
Aariq Mar 25, 2020
172a744
Merge branch 'master' into dev_nist
Aariq Mar 27, 2020
75cc9fc
revert to master
Aariq Mar 27, 2020
6aee359
switch to using polite package for scraping
Aariq Mar 27, 2020
f48d5eb
nist_ri() now works with name, inchi, inchikey, and cas queries
Aariq Mar 27, 2020
450b4e8
fixed bug that would cause tables to be malformed when only one row e…
Aariq Mar 27, 2020
ec6864b
describe changes in NEWS.md
Aariq Mar 27, 2020
4ad6a17
update readme with new nist_ri example
Aariq Mar 27, 2020
574abd7
deprecated cas argument and fixed imports
Aariq Mar 27, 2020
72928c5
added tibble to imports
Aariq Mar 28, 2020
c0b82c6
skip all test on CRAN
Aariq Mar 28, 2020
8098e54
typo
Aariq Mar 28, 2020
5d2b904
update imports
Aariq Mar 28, 2020
3c4496c
removed urltools (because polite does url encoding)
Aariq Mar 28, 2020
054b311
style changes
Aariq Mar 28, 2020
3bc59e0
added test for NA handling
Aariq Mar 29, 2020
a82e398
keep attributes even if NA
Aariq Mar 29, 2020
2367488
changed order of columns on output to make work with NAs better
Aariq Mar 29, 2020
4426e30
Now should work with NAs better. NAs as queries and NAs generated du…
Aariq Mar 29, 2020
89ea1bc
removed tidyr dependency
Aariq Mar 29, 2020
b334cae
Increment version number
Aariq Mar 30, 2020
92af333
fixed typo, changed version to development
Aariq Mar 30, 2020
f6c1dee
styling code
Aariq Mar 30, 2020
b050864
better comment for change in upcoming versions
Aariq Mar 30, 2020
2554050
Merge branch 'master' into dev_nist
Aariq Apr 12, 2020
491f65e
a couple more minor changes in referring to functions with pkg::func(…
Aariq Apr 12, 2020
d0b45a3
Merge branch 'dev_nist' of https://github.com/Aariq/webchem into dev_…
Aariq Apr 12, 2020
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5 changes: 4 additions & 1 deletion DESCRIPTION
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Expand Up @@ -32,7 +32,10 @@ Imports:
stringr,
methods,
dplyr,
purrr
purrr,
polite,
rlang,
tibble
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Suggests:
testthat,
rcdk
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4 changes: 4 additions & 0 deletions NAMESPACE
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Expand Up @@ -80,6 +80,7 @@ import(RCurl)
import(dplyr)
import(httr)
import(jsonlite)
import(polite)
import(rvest)
import(stringr)
import(xml2)
Expand All @@ -94,9 +95,12 @@ importFrom(methods,is)
importFrom(purrr,map)
importFrom(purrr,map2)
importFrom(purrr,map_dfr)
importFrom(rlang,":=")
importFrom(rlang,list2)
importFrom(rvest,html_table)
importFrom(stats,rgamma)
importFrom(stats,setNames)
importFrom(tibble,as_tibble)
importFrom(utils,URLdecode)
importFrom(utils,URLencode)
importFrom(utils,adist)
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3 changes: 3 additions & 0 deletions NEWS
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Expand Up @@ -3,10 +3,13 @@ webchem 0.6.0

NEW FEATURES

* nist_ri() now can search by name, InChI, InChIkey, or CAS#. The `cas` argument is deprecated. Use `query` instead with `from = "cas"`
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MINOR IMPROVEMENTS

BUG FIXES

* nist_ri() returned malformed tables or errored if there was only one entry for a query
* 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]
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