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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. |
