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Changelog

Source: NEWS.md

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.