I am getting 0.0 values for all MDEDescriptor descriptors code below -
sorry none-chemist should I get zero values ? Or is my code wrong -
using latest nightly build.
try {
sp = new SmilesParser(DefaultChemObjectBuilder.getInstance());
molecule = sp.parseSmiles("C(c1ccc(cc1)N(=O)O)(O)C(NC(C(Cl)Cl)=O CO");
//molecule =
sp.parseSmiles("CCOP(=O)(OCC)OC(=CCl)c1ccc(Cl)cc1Cl");
} catch (InvalidSmilesException ex) {
ex.printStackTrace();
} MDEDescriptor mde = new MDEDescriptor();
DescriptorValue result = mde.calculate(molecule);
Rajarshi Guha <[EMAIL PROTECTED]> wrote:
>
> 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
>
> -------------------------------------------------------------------
> Rajarshi Guha <[EMAIL PROTECTED]>
> GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE
> -------------------------------------------------------------------
> 667:
> The neighbor of the beast.
>
>
-------------------------------------------------------------------------
This SF.net email is sponsored by: Microsoft
Defy all challenges. Microsoft(R) Visual Studio 2005.
http://clk.atdmt.com/MRT/go/vse0120000070mrt/direct/01/
_______________________________________________
Cdk-user mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/cdk-user
