On Jul 30, 2007, at 8:50 AM, Peter Maas wrote:
> Hi All,
>
> I wanted to use the Kier Hall topological descriptors for a large
> sdfile but
> it's seems to be very slow. I tested the calculator on a sd-file
> containing
> 10 (not to complex) structures and it takes over a minute on the
> following
> platform:
>
> Windows 2000
> Java 1.6.0_02-b06
> Pentium 4 CPU 2.40 GHz
> 1GB RAM
>
> ChiChainDescriptor: 5 sec.
> ChiPathClusterDescriptor 25 sec.
> ChiClusterDescriptor 4 sec.
> ChiPathDescriptor: 46 sec.
>
>
> Can anybody confirm the low performance?
> Is it due to the set-up of the program (query all possible
> fragments per
> ordered) or am I overlooking something here?
This may be an issue - especially if the molecule is large as it is
basically doing repeated graph isomorphisms.
I can take a look in more detail next week after I get back to the
office. Would it be possible to get some example structures?
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Rajarshi Guha <[EMAIL PROTECTED]>
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-- E.B. Ross
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