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2024-06-20Use first 27 chars from InChIKey if BCPC returns moreRanke Johannes2-4/+4
2024-06-20Fix rdkit availability, prefer user/isomeric SMILESRanke Johannes178-94/+516
In cases that the user specifies an isomeric SMILES, we want to use that with rdkit. If the user does not specify a SMILES, we prefer the isomeric one from PubChem over the canonical one, where stereochemistry is not defined.
2024-04-07Bump version and dateJohannes Ranke1-2/+2
2024-04-07Try to install python3-rdkit on travisJohannes Ranke1-0/+2
2024-04-07Improve reticulate startup codeJohannes Ranke2-6/+3
2024-04-05Delay loading of the rdkit moduleJohannes Ranke3-21/+26
According to the recommendation found here: https://rstudio.github.io/reticulate/articles/package.html#delay-loading-python-modules
2023-11-12Import URLencode from utils, rebuild docsJohannes Ranke8-73/+116
This was caught by pkgdown apparently not loading the utils package by default.
2023-11-12Add pkgdown url to DESCRIPTON and _pkgdown.ymlJohannes Ranke8-27/+32
2023-11-12Update to bootstrap 5Johannes Ranke84-695/+11578
2023-11-11Fix to the pai documentationJohannes Ranke8-21/+15
2023-11-11Start new version, rename pp to ppp, more docsRanke Johannes22-166/+982
2023-11-10Make an RStudio project and improve the docsRanke Johannes27-1604/+1364
2023-06-09Update links in READMEJohannes Ranke1-3/+3
2023-06-09Move reticulate to suggestsJohannes Ranke1-3/+3
We need it to check for rdkit availability
2022-11-11Update docs, use run.sh on travisJohannes Ranke6-105/+172
2021-11-26Update README after switching to reticulateJohannes Ranke4-7/+7
2021-11-19Better approach to skip bcpc on travis, update docsJohannes Ranke5-11/+30
2021-11-19Don't run pai example on Travis...Johannes Ranke1-1/+1
2021-11-19Skip BCPC for travisJohannes Ranke2-0/+3
2021-11-19Try webchem from my dratJohannes Ranke1-1/+5
2021-11-19Cache packages on TravisJohannes Ranke1-0/+1
2021-11-19Update README after making main the default branchJohannes Ranke2-65/+71
2021-11-19Add plot example, update static docsJohannes Ranke22-347/+1273
2021-11-19Update tests and logsJohannes Ranke6-23/+45
2021-11-18We are on Xenial, no python3-rdkit...Johannes Ranke1-6/+0
2021-11-18Another attempt to get python3-rdkit on TravisJohannes Ranke1-0/+2
2021-11-18Install python3-rdkit on TravisJohannes Ranke1-0/+4
2021-11-18Use reticulate instead of PythonInR, alanwood has movedJohannes Ranke7-84/+118
Because the pesticide compendium at alanwood.net has moved to bcpc.org, we need to depend on a development branch of webchem at the moment.
2020-10-13Adapt to changes in webchemJohannes Ranke6-26/+22
Unfortunately, tests only pass sometimes, it seems PubChem is not always responding
2020-10-13Temporarily remove @example tagsJohannes Ranke10-58/+415
Due to r-lib/roxygen2#1158
2019-07-15Add chent$emf() function based on devEMFJohannes Ranke3-3/+25
2019-03-20Use shQuote for filename creation in chent$pdf()Johannes Ranke3-3/+18
2019-02-21Use codecov and update docsJohannes Ranke5-2/+9
2019-02-19Use rsvg instead of grConvertJohannes Ranke14-36/+33
as grConvert is not on CRAN
2019-02-19Fix exampleJohannes Ranke4-4/+18
2019-02-19Only plot when a Picture object is thereJohannes Ranke10-41/+302
grConvert is not needed for plotting
2019-02-19Skip plotting in examples if grConvert is missingJohannes Ranke7-22/+37
2019-02-19Fix check for rdkit availabilityJohannes Ranke6-80/+116
Also remove python-rdkit from the travis config as its version is too old on travis (Ubuntu trusty)
2019-02-19Change package URL to github to get source code linksJohannes Ranke21-353/+880
2019-02-19Add python-rdkit to travis configurationJohannes Ranke1-0/+2
2019-02-19Start using travis and update a testJohannes Ranke6-8/+22
It seems the canonical SMILES for glyphosate on PubChem has dropped the designation of the two charges
2018-09-27Soil names for soil sorption tablesJohannes Ranke3-3/+11
2018-06-29More details for soil degradationJohannes Ranke3-1/+12
2018-06-22Add country field to soil degradation dataJohannes Ranke3-2/+9
2018-05-20Change pH_type to pH_mediumJohannes Ranke3-5/+11
2018-05-18Revisited soil degradation and sorptionJohannes Ranke4-25/+91
2018-05-16Vapour pressure and water solubility, use remarkJohannes Ranke4-11/+40
instead of comment, as comment is a special attribute in R
2018-03-01Rebuild static documentation with current pkdownJohannes Ranke16-182/+550
2017-06-13Make grConvert optional as it vanished on WindowsJohannes Ranke3-21/+31
2017-03-17Support a common template for depictionsJohannes Ranke3-35/+49

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