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#1103 Wrong Murcko framework IAtomContainers being generated

master
closed
Rajarshi Guha
cdk-extra module (13)
5
2012-10-08
2010-10-15
Rajarshi Guha
No

For the following smiles, the SMILES form of the framework is usually correct, but when retrieved as an IAtomContainer, an atom is missing, resulting in a disconnected molecule. In pirenperone, the framework is not disconnected, but the middle ring is opened up, which should not be the case

CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1 carbinoxamine
Fc1ccc(cc1)C(=O)C4CCN(CCC\3=C(\N=C2\C=C/C=C\N2C/3=O pirenperone
CC(C)NCC(O)COC1=C(C=CC=C1)N1C=CC=C1 isamoltane

Discussion

  • Rajarshi Guha

    Rajarshi Guha - 2010-10-17

    patch has been applied