chents/R, branch mainChemical entities as R objects (also on github)https://erac.jrwb.de/chents/atom?h=main2026-03-13T12:53:10ZExplain consequence of chent objects being R6 objects2026-03-13T12:53:10ZJohannes Rankejohannes.ranke@jrwb.de2026-03-13T12:53:10Zurn:sha1:f43f7f9dec2337c8db62f0ddb167986af59a033eSmall 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
Don't run examples per default2026-03-05T14:47:24ZJohannes Rankejohannes.ranke@jrwb.de2026-03-05T14:47:24Zurn:sha1:abe52f193a71403dcb3e6e71b2f89d215652c5f0
This is because PubChem and BCPC could be unavailable, e.g.
on R-Universe or CRAN.
Make test robust against unavailable services2026-03-05T13:32:30ZJohannes Rankejohannes.ranke@jrwb.de2026-03-05T13:32:30Zurn:sha1:0d73256947c7c79890a5f94622f0948645ea4da7
Test logs are without internet.
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
Improve pai print method, remove Travis config2026-03-05T10:01:43ZRanke Johannesjohannes.ranke@agroscope.admin.ch2026-03-05T10:01:43Zurn:sha1:594d35837001f92dec9bda0e873ba6b7286162a0
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.
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.
Adapt 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
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:sha1:09fbf31ef6f352e76abac2a7e76838ef331edeb9