Apologies changed my code and got values :-)
Robert Stones <[EMAIL PROTECTED]> wrote:
> 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.
>>
>>
>
>
>
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