Hi Gauri,
You should use percieveAtomTypesAndConfigureAtoms method for the SDF molecule
before calculating the fingerprints.
AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(sdffileMol);
Thanks
Asad
On 22 May 2013, at 13:45, [email protected] wrote:
> CC1=C(C)C2=C(CCC(C)(COC3=CC=C(CC4SC(=O)NC4=O)C=C3)O2)C(C)=C1O
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