PolyAromatic structures 2D clean fail, 3D OK

User 677b9c22ff

07-07-2011 00:09:52

Hi,


here some examples where the 2D clean step fails, but 3D looks OK.


MarvinView 5.5.0.1, SMILES are also attached as file.


C1=CC2=C3C(=C1)C=C1C=CC4=C5C1=C3C(C=C2)=C1C2=CC=CC3=C2C(=CC=C3)C(C=C4)=C51
C1=CC2=CC3=C4C(=CC5=C6C7=C(C=CC=C7C(=C1)C2=C46)C=C5)C1=CC=CC2=C1C3=CC=C2
C1=CC2=CC3=C4C5=C(C=CC=C5C5=C6C(=CC(=C1)C2=C46)C1=CC=CC2=C1C5=CC=C2)C=C3
C1=CC2=C3C(=C1)C=C1C=C4C5=CC=CC6=C5C(=CC=C6)C5=C4C4=C(C=C5)C=C(C=C2)C3=C14
C1=CC=C2C(=C1)C1=CC3=CC=CC4=C3C3=C1C1=C5C(C=CC6=C5C(=CC=C6)C=C21)=C3C=C4
C1=CC=C2C(=C1)C1=CC=CC3=CC4=C5C6=C7C(C=CC8=C7C(=CC=C8)C=C6C=C4)=C2C5=C13
C1=CC2=C3C=CC4=C5C=CC6=C7C=CC=CC7=C7C=CC(=C8C=CC(=C2C=C1)C3=C48)C5=C67


Tobias

ChemAxon 25dcd765a3

08-07-2011 07:21:47

Dear Tobias,


Thank you for the report.


Marvin 5.5.1 is almost out, so we can fix these issues hopefully in 5.6.


Andras

ChemAxon 25dcd765a3

20-07-2011 11:52:32

Fixed in 5.6, coming out soon.


Thank you for the report.


Andras