chents/GNUmakefile, branch mainChemical entities as R objects (also on github)https://cgit.jrwb.de/chents/atom?h=main2026-03-13T13:00:28ZImprove README2026-03-13T13:00:28ZJohannes Rankejohannes.ranke@jrwb.de2026-03-13T13:00:28Zurn:sha1:f8b7f375ffc3553cdaa77650eb7492f06293fe84Improve 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
Fix a bug in the Makefile2024-12-05T07:25:29ZRanke Johannesjohannes.ranke@agroscope.admin.ch2024-12-05T07:25:29Zurn:sha1:d6062331f8b3eacab729c6c2bfca0d24363d074cUpdate test log2024-11-28T16:01:03ZRanke Johannesjohannes.ranke@agroscope.admin.ch2024-11-28T16:01:03Zurn:sha1:9ccbbcd8f30d417a69baa231c9719c82882c72fcPolish 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.
Make an RStudio project and improve the docs2023-11-10T18:21:11ZRanke Johannesjohannes.ranke@agroscope.admin.ch2023-11-10T17:40:34Zurn:sha1:816de01ce642c1c3d633ffb1cbcf960036d27114Adapt to changes in webchem2020-10-13T13:10:03ZJohannes Rankejranke@uni-bremen.de2020-10-13T13:10:03Zurn:sha1:898d598bcbb022ac767e0105e868798130f2c74c
Unfortunately, tests only pass sometimes, it seems PubChem is not always
responding
Temporarily remove @example tags2020-10-13T09:26:03ZJohannes Rankejranke@uni-bremen.de2020-10-13T09:26:03Zurn:sha1:6937e41d317b953d8246203814500166dbe89470
Due to r-lib/roxygen2#1158
Some updates2017-03-06T13:54:15ZJohannes Rankejranke@uni-bremen.de2017-03-06T13:54:15Zurn:sha1:beef9009a12623e62816f8ff322647481685b535