> I have just committed under CVS the first version of the substructure()
> command for the script language.
Tres bien!
> I have identified at least the following limitations :
> - the atomic mass can be specified in the SMILES string but is not used
> for
> the pattern matching (I didn't find the notion of atomic mass in Jmol)
Q: Is there general value in adding a table of atomic masses to Jmol?
Q: If we did add such a table, would it just create more problems ...
becaue everyone would want to define their own masses?
> - the chirality can not be specified in the SMILES string. I will probably
> modify the parser to work when the chirality is specified, but, unless
> someone really needs it, I don't plan to add it to the pattern matching
> part.
Q: Are you saying that there is no support for chirality in the SMILES
specification?
> - directional bonds can not be specified in the SMILES string. Same
> comment as for chirality.
Q: What is a 'directional bond' ?
> - aromaticity is not handled correctly (I didn't test it) : the definition
> of aromatic bonds (':') should work but not the symbol in lower case.
Q: Are you having some specific problems handling aromaticity? Or is it
the case that you simply have not had time to implement it yet?
Miguel
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