summaryrefslogtreecommitdiff
path: root/docs/news/index.md
diff options
context:
space:
mode:
Diffstat (limited to 'docs/news/index.md')
-rw-r--r--docs/news/index.md37
1 files changed, 37 insertions, 0 deletions
diff --git a/docs/news/index.md b/docs/news/index.md
new file mode 100644
index 0000000..32ad5c9
--- /dev/null
+++ b/docs/news/index.md
@@ -0,0 +1,37 @@
+# Changelog
+
+## version 0.4.1
+
+- R/chent.R: Improve print method for `pai` objects.
+
+## version 0.4.0
+
+- R/chent.R: PubChem has changed the names of the SMILES codes they
+ provide. The former isomeric smiles that was incorporated in our chent
+ objects as “Pubchem_Isomeric” is now simply calles SMILES, and is
+ incorporated in our objects as “PubChem”. The SMILES code formerly
+ given as “canonical” is now termed “connectivity SMILES” because it
+ does not contain isotopic or stereochemical specifications. In the
+ chents object, it is now available under the name
+ “PubChem_Connectivity”. This is a breaking change, so objects
+ generated with versions \< 0.4.0 may produce errors when used with
+ current versions.
+
+## version 0.3.7
+
+- R/chent.R: Do not attempt to load a chyaml file per default, as the
+ format of such a file and the resulting chyaml list object is not
+ documented and would need to be inferred from its use in the pfm
+ package.
+
+## version 0.3.6
+
+- R/chent.R: Set the fields `smiles`, `inchikey` and `mw` to NA if these
+ fields are still NULL at the end of the initialization, with `source`
+ attribute set to “user”, assuming that the initialisation was
+ carefully done and `pubchem` and `rdkit` were skipped because the
+ structure is not well-defined.
+
+Please refer to the ChangeLog for commit messages up to November 2021,
+where I changed the GNUmakefile not to include commit messages in that
+file any more.

Contact - Imprint