Carbon types

[Paul Knox]

Hello, and thanks to those that contribute to this nice tool.

When I run calculate molecular descriptor - CarbonTypes,  the results are incorrect.

I'm using 64-bit Win7, and 3.3.

Examples:

smiles CarbonTypes:C4SP3 CarbonTypes:C3SP3 CarbonTypes:C2SP3 CarbonTypes:C1SP3 CarbonTypes:C3SP2 CarbonTypes:C2SP2 CarbonTypes:C1SP2 CarbonTypes:C2SP1 CarbonTypes:C1SP1

CC                        0 0 0 0 0 2 0 0 0

C#CC                1 1 0 0 0 1 0 0 0

C1=CC=CC=C1        0 0 0 6 0 0 0 0 0

CC(C)=O                0 0 0 1 0 2 0 0 0

C#CC=C                1 1 1 1 0 0 0 0 0

C(Cl)(Cl)(Cl)Cl        0 0 0 0 0 0 0 0 0

While output from the CDK Descriptor Calculator (v1.4.6, CDK v1.5.10) is:

          C1SP1  C2SP1  C1SP2  C2SP2  C3SP2  C1SP3  C2SP3  C3SP3  C4SP3

CC             0         0     0        0 0        2 0        0 0

C#CC     1    1     0        0 0        1 0        0 0

C1=CC=CC=C1     0          0     0        6 0        0 0        0 0

CC(C)=O     0         0     0        1 0        2 0        0 0

C#CC=C     1     1     1        1 0        0 0        0 0

C(Cl)(Cl)(Cl)Cl     0    0     0        0 0        0 0        0 0

It appears that the headings are out of order in the LICSS results.

I've reinstalled LICSS, but nothing changes.

Best Regards,

PK

[Kevin Lawson]

Hi Paul

Thanks for flagging this issue and sorry for the slow response. I've tracked this down to a bug in the Excel code which I have fixed. If you download the LICSS 3.3.0 release again and reinstall, you should find all now works fine. Please let me know how you get on.

Best wishes

Kevin

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[Paul Knox]

All seems well now, after reinstalling the latest version as you instructed.

Thanks,

Paul