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2024-08-05Fix a bug introduced by the last commitHEADmainJohannes Ranke1-9/+15
2024-08-05Set identifiers to NA if not initialized, add NEWSRanke Johannes1-0/+15
2024-06-20Use first 27 chars from InChIKey if BCPC returns moreRanke Johannes1-2/+2
2024-06-20Fix rdkit availability, prefer user/isomeric SMILESRanke Johannes1-3/+8
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.
2024-04-07Improve reticulate startup codeJohannes Ranke1-1/+0
2023-11-12Import URLencode from utils, rebuild docsJohannes Ranke1-61/+62
This was caught by pkgdown apparently not loading the utils package by default.
2023-11-11Fix to the pai documentationJohannes Ranke1-3/+4
2023-11-11Start new version, rename pp to ppp, more docsRanke Johannes1-50/+154
2023-11-10Make an RStudio project and improve the docsRanke Johannes1-67/+134
2021-11-19Better approach to skip bcpc on travis, update docsJohannes Ranke1-1/+6
2021-11-19Don't run pai example on Travis...Johannes Ranke1-1/+1
2021-11-19Skip BCPC for travisJohannes Ranke1-0/+2
2021-11-19Add plot example, update static docsJohannes Ranke1-0/+6
2021-11-18Use reticulate instead of PythonInR, alanwood has movedJohannes Ranke1-73/+63
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 Ranke1-7/+3
Unfortunately, tests only pass sometimes, it seems PubChem is not always responding
2020-10-13Temporarily remove @example tagsJohannes Ranke1-8/+4
Due to r-lib/roxygen2#1158
2019-07-15Add chent$emf() function based on devEMFJohannes Ranke1-0/+15
2019-03-20Use shQuote for filename creation in chent$pdf()Johannes Ranke1-2/+3
2019-02-19Use rsvg instead of grConvertJohannes Ranke1-21/+18
as grConvert is not on CRAN
2019-02-19Only plot when a Picture object is thereJohannes Ranke1-0/+1
grConvert is not needed for plotting
2019-02-19Fix check for rdkit availabilityJohannes Ranke1-54/+68
Also remove python-rdkit from the travis config as its version is too old on travis (Ubuntu trusty)
2019-02-19Start using travis and update a testJohannes Ranke1-2/+2
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 Ranke1-2/+4
2018-06-29More details for soil degradationJohannes Ranke1-0/+5
2018-06-22Add country field to soil degradation dataJohannes Ranke1-1/+2
2018-05-20Change pH_type to pH_mediumJohannes Ranke1-4/+4
2018-05-18Revisited soil degradation and sorptionJohannes Ranke1-23/+75
2018-05-16Vapour pressure and water solubility, use remarkJohannes Ranke1-10/+29
instead of comment, as comment is a special attribute in R
2017-06-13Make grConvert optional as it vanished on WindowsJohannes Ranke1-16/+20
2017-03-17Support a common template for depictionsJohannes Ranke1-34/+42
2016-12-19Make the pdf structures larger, update docsJohannes Ranke1-1/+1
2016-12-05Use new rdkit drawing codeJohannes Ranke1-5/+19
This is SVG only, therefore use grConvert to convert to postscript before importing using grImport. SVG size is currently hardcoded.
2016-10-15Meta infos for pdf and self$Picture, png functionJohannes Ranke1-5/+36
2016-10-14Better handling of ambiguous names and "source"sJohannes Ranke1-24/+79
2016-10-13Fix retrieving pubchem infos for ambiguous namesJohannes Ranke1-1/+1
2016-10-13Do not fail if PythonInR is not installedJohannes Ranke1-1/+1
2016-10-08Add a method to write cropped pdf filesJohannes Ranke1-0/+14
2016-09-27PythonInR optional, adapt to current webchemJohannes Ranke1-42/+61
2015-10-16Some improvements, especially in loading chyamlJohannes Ranke1-57/+83
2015-09-28Several changes heading for a release to the publicJohannes Ranke1-21/+85
- Add tests - Add staticdocs - Documentation improvements - Several small code improvements
2015-09-11Working version with basic functionalityJohannes Ranke1-15/+157
2015-08-26Initial commitJohannes Ranke1-0/+154

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