chents/DESCRIPTION, branch mainChemical entities as R objects (also on github)https://cgit.jrwb.de/chents/atom?h=main2026-03-05T15:22:31ZAddress NOTES from winbuilder2026-03-05T15:22:31ZJohannes Rankejohannes.ranke@jrwb.de2026-03-05T15:22:31Zurn:sha1:85df76b97bc7c0e15ef95d184327e130d781a1b6Do 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
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 test coverage and use testthat 3rd edition2025-10-22T14:27:37ZRanke Johannesjohannes.ranke@agroscope.admin.ch2025-10-22T14:27:37Zurn:sha1:7c0e06c053303ea3f35fad3236ee5b3d930e7f08Adapt 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
Polish documentation and Makefile2024-11-28T11:38:58ZRanke Johannesjohannes.ranke@agroscope.admin.ch2024-11-28T11:38:58Zurn:sha1:84a2cfa3d8926cdd1f5be3a9a449afe3c888a095
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.
Set identifiers to NA if not initialized, add NEWS2024-08-05T16:41:45ZRanke Johannesjohannes.ranke@agroscope.admin.ch2024-08-05T16:41:45Zurn:sha1:1b58327278038a1111a88c521e6992c15e0b17eaUse first 27 chars from InChIKey if BCPC returns more2024-06-20T13:32:48ZRanke Johannesjohannes.ranke@agroscope.admin.ch2024-06-20T13:32:48Zurn:sha1:5694ab788df7d333cf1d99faac749af360ba08c4Fix 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.