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6 daysDon't run examples per defaultJohannes Ranke4-0/+18
This is because PubChem and BCPC could be unavailable, e.g. on R-Universe or CRAN.
6 daysRerun tests with internetJohannes Ranke1-17/+7
6 daysMake test robust against unavailable servicesJohannes Ranke5-19/+40
Test logs are without internet.
7 daysDo not depend on RDKit in pai testJohannes Ranke15-198/+3360
This hopefully addresses test failures observed on R-Universe. Update coverage report.
7 daysBump version for improved pai printing methodJohannes Ranke18-56/+114
Also, improve the example demonstrating pais not found at BCPC
7 daysImprove pai print method, remove Travis configRanke Johannes4-46/+6
It seems that Travis does not show open source projects on github any more, as it used to, so finally I am removing the Travis configuration in this project.
2025-11-27Update test for current PubChem responseRanke Johannes1-4/+3
2025-10-23Remove .RhistoryRanke Johannes1-11/+0
2025-10-22Improve test coverage and use testthat 3rd editionRanke Johannes6-668/+671
2025-10-22Add new files for the transition to README.rmdRanke Johannes43-0/+31469
2025-10-22Merge remote-tracking branch 'refs/remotes/origin/main'Ranke Johannes1-3/+3
2025-10-22Improve messages and READMERanke Johannes72-156/+222
Use README.rmd in order to be able to include demo code and output in the README.
2025-10-22Test on Debian trixieJohannes Ranke2-4/+12
2025-10-22Adapt to new SMILES names at PubChemRanke Johannes13-66/+77
This may break some code using the old smiles names "PubChem_Canonical" and "PubChem_Isomeric" instead of the new smiles names "PubChem" (including isotopic and stereochemical information) and "PubChem_Connectivity" (only containing connectivity, but still canonical). Further changes in this commit: - A fix to the test target in the makefile - Use markdown syntax for link to objects from other packages in the documentation - Adapt the tests - Increase test coverage a bit
2024-12-05Fix a bug in the MakefileRanke Johannes1-1/+1
2024-12-02Add @description tags to R6 methodsJohannes Ranke9-79/+67
Otherwise, the descriptions of the methods get mixed up
2024-11-28Merge remote-tracking branch 'refs/remotes/origin/main'Ranke Johannes4-2/+2
2024-11-28Update test logRanke Johannes2-13/+4
2024-11-28Update docsJohannes Ranke4-2/+2
2024-11-28Improve README and example codeRanke Johannes10-31/+43
2024-11-28Installation instructions and badgesRanke Johannes3-4/+37
2024-11-28Update online docsJohannes Ranke21-118/+287
2024-11-28Polish documentation and MakefileRanke Johannes14-632/+287
The Makefile was adjusted to the way used in other packages of mine. Note that, @inheritParams does not work for superclasses yet, see https://github.com/r-lib/roxygen2/issues/996, so some function parameters are documented twice.
2024-08-05Fix a bug introduced by the last commitJohannes Ranke3-16/+37
2024-08-05Set identifiers to NA if not initialized, add NEWSRanke Johannes48-459/+10772
2024-07-22Update travis build status badgeRanke Johannes3-10/+2
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

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