On Mon, Oct 7, 2013 at 10:15 AM, John May <john.wilkinson...@gmail.com> wrote:
> I really think ChemicalEntity is just as bad a AtomContainer.
>
> As for the 'nearly there' - ChemicalStructure is too long before you know it
> - AnAtomAndBondPossiblyAStructureSubstractChemicalEntityContainer
>
> Look how beautiful this could be:
>
> for (Molecule m : Smiles.fromFile("/db/chembl.smi")) {
> ...
> }
Almost as beautiful as:
for (Molecule m : CIFFile.fromFile("/db/1CRN.cif")) {
...
}
I'm happy if we rename it to Molecule, but let the argument be fair.
Egon
--
Dr E.L. Willighagen
Postdoctoral Researcher
Department of Bioinformatics - BiGCaT
Maastricht University (http://www.bigcat.unimaas.nl/)
Homepage: http://egonw.github.com/
LinkedIn: http://se.linkedin.com/in/egonw
Blog: http://chem-bla-ics.blogspot.com/
PubList: http://www.citeulike.org/user/egonw/tag/papers
ORCID: 0000-0001-7542-0286
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