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.