Hi all,
when as example reading a mol file (or 1 record of an sd-file) that record
can contain multiple unconnected structures. Exampel with SMILES:
String smiles = "CC1(C)C(C2OC(CO)CO2)CC=C1C.CC3(C)C(C4OCC(O)CO4)CC=C3C";
SmilesParser smilesParser = new
SmilesParser(DefaultChemObjectBuilder.getInstance());
IAtomContainer mol = smilesParser.parseSmiles(smiles);
(Note: of course with smiles it would be easy, just split the strign before
parsing put assume same 2 structures were in 1 mol file)
How can I extract the 2 unconnected strucutres from the AtomContainer?
Best Regards,
Joos
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