Hi guys,
the following code snippet computes the atom ids of the
search-Fragment "CCC" in the molecule "CCCC". Output is as expected:
Atoms of search in molecule: ' 1 0 2 '
code goes here:
[[[
String smilesSearch = "CCC";
IMolecule search = new
SmilesParser(DefaultChemObjectBuilder.getInstance()).parseSmiles(smilesSearch);
IMolecule molecule = new
SmilesParser(DefaultChemObjectBuilder.getInstance()).parseSmiles("CCCC");
List<RMap> map =
UniversalIsomorphismTester.getSubgraphAtomsMap(molecule, search);
System.out.print("Atoms of search in molecule: ' ");
for (int i = 0; i < map.size(); i++)
{
RMap rmap = map.get(i);
System.out.print(rmap.getId1() + " ");
}
System.out.println("'");
]]]
However, if I change smilesSearch to "CC", the map is empty, and the output is:
Atoms of search in molecule: ' '
Looks like a bug to me. Does anyone know a workaround?
Cheers,
Martin
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