chents/log, branch mainChemical entities as R objects (also on github)https://erac.jrwb.de/chents/atom?h=main2026-03-19T08:37:51ZAdapt test2026-03-19T08:37:51ZJohannes Rankejohannes.ranke@jrwb.de2026-03-19T08:36:26Zurn:sha1:32caaedcc6b6b8addc9f23fce9dca4188f692fed
Also, only check availability of PubChem and BCPC once, this should
really be sufficient.
Small improvements, see NEWS.md2026-03-13T12:19:36ZJohannes Rankejohannes.ranke@jrwb.de2026-03-13T12:19:36Zurn:sha1:a5e851a5d81194bef25c3f3a32e355e5795cdde1
In the README, improve the scaling of the graphs
Rerun tests with internet2026-03-05T13:34:14ZJohannes Rankejohannes.ranke@jrwb.de2026-03-05T13:34:14Zurn:sha1:63b5837a0c99e916ee57d778879f7aef57e86e88Make test robust against unavailable services2026-03-05T13:32:30ZJohannes Rankejohannes.ranke@jrwb.de2026-03-05T13:32:30Zurn:sha1:0d73256947c7c79890a5f94622f0948645ea4da7
Test logs are without internet.
Do not depend on RDKit in pai test2026-03-05T10:47:12ZJohannes Rankejohannes.ranke@jrwb.de2026-03-05T10:47:12Zurn:sha1:d6c7e8f5a0d0d4b564addf5b447bed6b3ba03b5e
This hopefully addresses test failures observed on R-Universe.
Update coverage report.
Bump 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
Merge remote-tracking branch 'refs/remotes/origin/main'2025-10-22T13:52:25ZRanke Johannesjohannes.ranke@agroscope.admin.ch2025-10-22T13:52:25Zurn:sha1:fadda8cd9c85f0adc74f027b7b570c1c166a0516Improve 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.
Test on Debian trixie2025-10-22T10:04:27ZJohannes Rankejohannes.ranke@jrwb.de2025-10-22T10:04:27Zurn:sha1:78602eeb4d33a2d96ed0ed8cabff803a97f01033Adapt to new SMILES names at PubChem2025-10-22T09:57:27ZRanke Johannesjohannes.ranke@agroscope.admin.ch2025-10-22T08:35:37Zurn:sha1:adc69bd4e1543a229fbee543940f8b92fd499682
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