On Sep 27, 2007, at 11:24 AM, Robert Stones wrote:
> Great
>
> If you could get the last two implemented Topological DMCON MOLC-3
> and DMCHI (S)
> S7CH - would be tops.
OK, S7CH is implemented (in ChiChainDescriptor and is called SCH-7)
along with the valence version of the descriptor. However, I think
it's going to be slow for larger molecules because it has to look for
23 fragments.
More generally, can anybody describe what a 7th order chain is?
My understanding is that it must be 7 atoms, containing a ring. This
means it can be
1. 6-member ring with 1 branch - C1CCCCC1C
2. 5 member ring with various branches - C1CCCC1(C)(C) or C1CCCC1CC etc
3. 4-member ring with various branches ...
4. 3 member ring with various branches ...
I think I have all the possible cases of 4), but I might be wrong!
I have a feeling that this is overly complex and I seem to have heard
that Molconz-Z uses a simplified definition of n'th order chains.
BTW, I think hydrogen addition is not working as the unit tests are
failing for the valence versions. So the values are probably wrong at
the moment
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Rajarshi Guha <[EMAIL PROTECTED]>
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667:
The neighbor of the beast.
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