From adc69bd4e1543a229fbee543940f8b92fd499682 Mon Sep 17 00:00:00 2001 From: Ranke Johannes Date: Wed, 22 Oct 2025 10:35:37 +0200 Subject: Adapt to new SMILES names at PubChem 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 --- DESCRIPTION | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) (limited to 'DESCRIPTION') diff --git a/DESCRIPTION b/DESCRIPTION index 8b44bdc..2201b9a 100644 --- a/DESCRIPTION +++ b/DESCRIPTION @@ -1,8 +1,8 @@ Package: chents Type: Package Title: Chemical Entities as R Objects -Version: 0.3.7 -Date: 2024-11-28 +Version: 0.4.0 +Date: 2025-10-22 Authors@R: c(person("Johannes", "Ranke", role = c("aut", "cre", "cph"), email = "johannes.ranke@jrwb.de")) Description: Utilities for dealing with chemical entities and associated @@ -28,4 +28,4 @@ LazyData: yes Encoding: UTF-8 URL: https://pkgdown.jrwb.de/chents, https://github.com/jranke/chents Roxygen: list(markdown = TRUE, r6 = TRUE) -RoxygenNote: 7.3.2.9000 +RoxygenNote: 7.3.3 -- cgit v1.2.3