chents/docs/deps, branch mainChemical entities as R objects (also on github)https://cgit.jrwb.de/chents/atom?h=main2025-10-22T13:52:56ZAdd new files for the transition to README.rmd2025-10-22T13:52:56ZRanke Johannesjohannes.ranke@agroscope.admin.ch2025-10-22T13:52:56Zurn:sha1:b9a839f29beb9c10f22ace4b0dd4eee167ae6836Improve 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.
Set 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.
Update to bootstrap 52023-11-12T21:07:06ZJohannes Rankejranke@uni-bremen.de2023-11-12T21:07:06Zurn:sha1:e4be5e83c8c525b3745d2d7813336319d10f8855