chents/docs/reference/chent.html, branch mainChemical entities as R objects (also on github)https://cgit.jrwb.de/chents/atom?h=main2026-03-05T14:57:01ZRebuild docs2026-03-05T14:57:01ZJohannes Rankejohannes.ranke@jrwb.de2026-03-05T14:57:01Zurn:sha1:525269a9f663d02546e2de22ddd79294cc246f57Bump version for improved pai printing method2026-03-05T10:14:53ZJohannes Rankejohannes.ranke@jrwb.de2026-03-05T10:09:31Zurn:sha1:4e092707e70adac492b74197e6ceef5cdd09cc8d
Also, improve the example demonstrating pais not found at BCPC
Improve messages and README2025-10-22T13:50:07ZRanke Johannesjohannes.ranke@agroscope.admin.ch2025-10-22T13:50:07Zurn:sha1:e23bd3cfdaf3211c8ed63219e23204697108cb38
Use README.rmd in order to be able to include demo code and output
in the README.
Add @description tags to R6 methods2024-12-02T08:20:54ZJohannes Rankejranke@uni-bremen.de2024-12-02T08:20:54Zurn:sha1:d97e57a36e6b76def7a980fa6a06b2827df39c3e
Otherwise, the descriptions of the methods get mixed up
Improve README and example code2024-11-28T15:56:12ZRanke Johannesjohannes.ranke@agroscope.admin.ch2024-11-28T15:56:12Zurn:sha1:09fbf31ef6f352e76abac2a7e76838ef331edeb9Update online docs2024-11-28T12:02:04ZJohannes Rankejranke@uni-bremen.de2024-11-28T12:02:04Zurn:sha1:7dadaf3fe9793afe7264125edc4e1f1ccd806dc0Set identifiers to NA if not initialized, add NEWS2024-08-05T16:41:45ZRanke Johannesjohannes.ranke@agroscope.admin.ch2024-08-05T16:41:45Zurn:sha1:1b58327278038a1111a88c521e6992c15e0b17eaFix rdkit availability, prefer user/isomeric SMILES2024-06-20T12:57:23ZRanke Johannesjohannes.ranke@agroscope.admin.ch2024-06-20T12:57:23Zurn:sha1:81dd5ed73a48ba811304ab9211d501b973eb640c
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.
Import URLencode from utils, rebuild docs2023-11-12T21:22:30ZJohannes Rankejranke@uni-bremen.de2023-11-12T21:22:30Zurn:sha1:e92727f871c2c8217251e34e52438f18c5f013bb
This was caught by pkgdown apparently not loading the utils package by
default.
Update to bootstrap 52023-11-12T21:07:06ZJohannes Rankejranke@uni-bremen.de2023-11-12T21:07:06Zurn:sha1:e4be5e83c8c525b3745d2d7813336319d10f8855