Hi all,
I've finally implemented "f" and "l" options for SMILES and CAN
strings. These allow the user to generate SMILES strings with
specified first and last atoms. These are designed to help prepare
SMILES strings for concatentation; e.g. making a polymer from monomer
SMILES, or doing combinatorial chemistry of several SMILES components.
Here's an example for a substituted pyrrole:
obabel -:c1c[nH]c(CCC)c1 -osmi -xl 2
gives c1c([nH]c(CCC)c1)
obabel -:c1c[nH]c(CCC)c1 -osmi -xl 3
gives c1cn(c(CCC)c1) [Note that this is not a valid SMILES for
the molecule, but *is* suitable for concatenation]
If you have any comments, please let me know.
- Noel
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