| Age | Commit message (Collapse) | Author | Files | Lines | |
|---|---|---|---|---|---|
| 2024-06-20 | Use first 27 chars from InChIKey if BCPC returns more | Ranke Johannes | 1 | -2/+2 | |
| 2024-06-20 | Fix rdkit availability, prefer user/isomeric SMILES | Ranke Johannes | 2 | -4/+9 | |
| 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. | |||||
| 2024-04-07 | Improve reticulate startup code | Johannes Ranke | 2 | -6/+3 | |
| 2024-04-05 | Delay loading of the rdkit module | Johannes Ranke | 1 | -1/+3 | |
| According to the recommendation found here: https://rstudio.github.io/reticulate/articles/package.html#delay-loading-python-modules | |||||
| 2023-11-12 | Import URLencode from utils, rebuild docs | Johannes Ranke | 1 | -61/+62 | |
| This was caught by pkgdown apparently not loading the utils package by default. | |||||
| 2023-11-11 | Fix to the pai documentation | Johannes Ranke | 1 | -3/+4 | |
| 2023-11-11 | Start new version, rename pp to ppp, more docs | Ranke Johannes | 1 | -50/+154 | |
| 2023-11-10 | Make an RStudio project and improve the docs | Ranke Johannes | 1 | -67/+134 | |
| 2021-11-19 | Better approach to skip bcpc on travis, update docs | Johannes Ranke | 1 | -1/+6 | |
| 2021-11-19 | Don't run pai example on Travis... | Johannes Ranke | 1 | -1/+1 | |
| 2021-11-19 | Skip BCPC for travis | Johannes Ranke | 1 | -0/+2 | |
| 2021-11-19 | Add plot example, update static docs | Johannes Ranke | 1 | -0/+6 | |
| 2021-11-19 | Update tests and logs | Johannes Ranke | 1 | -8/+4 | |
| 2021-11-18 | Use reticulate instead of PythonInR, alanwood has moved | Johannes Ranke | 2 | -73/+76 | |
| 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. | |||||
| 2020-10-13 | Adapt to changes in webchem | Johannes Ranke | 1 | -7/+3 | |
| Unfortunately, tests only pass sometimes, it seems PubChem is not always responding | |||||
| 2020-10-13 | Temporarily remove @example tags | Johannes Ranke | 1 | -8/+4 | |
| Due to r-lib/roxygen2#1158 | |||||
| 2019-07-15 | Add chent$emf() function based on devEMF | Johannes Ranke | 1 | -0/+15 | |
| 2019-03-20 | Use shQuote for filename creation in chent$pdf() | Johannes Ranke | 1 | -2/+3 | |
| 2019-02-19 | Use rsvg instead of grConvert | Johannes Ranke | 1 | -21/+18 | |
| as grConvert is not on CRAN | |||||
| 2019-02-19 | Only plot when a Picture object is there | Johannes Ranke | 1 | -0/+1 | |
| grConvert is not needed for plotting | |||||
| 2019-02-19 | Fix check for rdkit availability | Johannes Ranke | 1 | -54/+68 | |
| Also remove python-rdkit from the travis config as its version is too old on travis (Ubuntu trusty) | |||||
| 2019-02-19 | Start using travis and update a test | Johannes Ranke | 1 | -2/+2 | |
| It seems the canonical SMILES for glyphosate on PubChem has dropped the designation of the two charges | |||||
| 2018-09-27 | Soil names for soil sorption tables | Johannes Ranke | 1 | -2/+4 | |
| 2018-06-29 | More details for soil degradation | Johannes Ranke | 1 | -0/+5 | |
| 2018-06-22 | Add country field to soil degradation data | Johannes Ranke | 1 | -1/+2 | |
| 2018-05-20 | Change pH_type to pH_medium | Johannes Ranke | 1 | -4/+4 | |
| 2018-05-18 | Revisited soil degradation and sorption | Johannes Ranke | 1 | -23/+75 | |
| 2018-05-16 | Vapour pressure and water solubility, use remark | Johannes Ranke | 1 | -10/+29 | |
| instead of comment, as comment is a special attribute in R | |||||
| 2017-06-13 | Make grConvert optional as it vanished on Windows | Johannes Ranke | 1 | -16/+20 | |
| 2017-03-17 | Support a common template for depictions | Johannes Ranke | 1 | -34/+42 | |
| 2016-12-19 | Make the pdf structures larger, update docs | Johannes Ranke | 1 | -1/+1 | |
| 2016-12-05 | Use new rdkit drawing code | Johannes Ranke | 1 | -5/+19 | |
| This is SVG only, therefore use grConvert to convert to postscript before importing using grImport. SVG size is currently hardcoded. | |||||
| 2016-10-15 | Meta infos for pdf and self$Picture, png function | Johannes Ranke | 1 | -5/+36 | |
| 2016-10-14 | Better handling of ambiguous names and "source"s | Johannes Ranke | 1 | -24/+79 | |
| 2016-10-13 | Fix retrieving pubchem infos for ambiguous names | Johannes Ranke | 1 | -1/+1 | |
| 2016-10-13 | Do not fail if PythonInR is not installed | Johannes Ranke | 1 | -1/+1 | |
| 2016-10-08 | Add a method to write cropped pdf files | Johannes Ranke | 1 | -0/+14 | |
| 2016-09-27 | PythonInR optional, adapt to current webchem | Johannes Ranke | 1 | -42/+61 | |
| 2015-10-16 | Some improvements, especially in loading chyaml | Johannes Ranke | 1 | -57/+83 | |
| 2015-09-28 | Several changes heading for a release to the public | Johannes Ranke | 1 | -21/+85 | |
| - Add tests - Add staticdocs - Documentation improvements - Several small code improvements | |||||
| 2015-09-11 | Working version with basic functionality | Johannes Ranke | 1 | -15/+157 | |
| 2015-08-26 | Initial commit | Johannes Ranke | 1 | -0/+154 | |
 |
index : chents | |
| Chemical entities as R objects (also on github) | Johannes Ranke |
| aboutsummaryrefslogtreecommitdiff |