Hi,
this code produces two different smiles codes:
SmilesGenerator gen = SmilesGenerator.absolute();
SmilesParser parse = new
SmilesParser(SilentChemObjectBuilder.getInstance());
String smi =
"Oc1ccc(cc1O)C(\\C([O-])=O)=c1/cc(O)\\c(cc1O)=C(/C([O-])=O)c1ccccc1";
String uniq1 = gen.create(parse.parseSmiles(smi));
String uniq2 = gen.create(parse.parseSmiles(uniq1));
System.out.println(uniq1);
System.out.println(uniq2);
Output:
C1=CC=C(C=C1)/C(=C\2\C=C(\C(=C(\C3=CC(=C(C=C3)O)O)/C(=O)[O-])\C=C2O)O)/C(=O)[O-]
C1=CC=C(C=C1)/C(=C\2\C=C(\C(=C(\C3=CC(=C(C=C3)O)O)/C(=O)[O-])\C=C2/O)/O)/C(=O)[O-]
I stumbled over this example because I had problems processing the
"first" absolute compound.
Kind regards,
Martin
------------------------------------------------------------------------------
_______________________________________________
Cdk-user mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/cdk-user
