RDKit has:
>>> sorted([x for x in rdkit.descs if x.lower().find("state")>=0])
['EState_VSA1', 'EState_VSA10', 'EState_VSA11', 'EState_VSA2', 'EState_VSA3', 'E
State_VSA4', 'EState_VSA5', 'EState_VSA6', 'EState_VSA7', 'EState_VSA8', 'EState
_VSA9', 'VSA_EState1', 'VSA_EState10', 'VSA_EState2', 'VSA_EState3', 'VSA_EState
4', 'VSA_EState5', 'VSA_EState6', 'VSA_EState7', 'VSA_EState8', 'VSA_EState9']
Noel
2008/5/28 Egon Willighagen <[EMAIL PROTECTED]>:
> (redirected to cdk-user)
>
> On Tue, May 27, 2008 at 7:03 PM, Christoph Steinbeck
> <[EMAIL PROTECTED]> wrote:
>> is anyone aware of an open implementation of the following:
>>
>> Electrotopological State Index (E-State):
>> (aus: http://www.ualberta.ca/~csps/JPPS7(1)/R.Carrasco/QSAR.htm#1)
>>
>> The electrotopological state index (E-state) is developed from
>> chemical graph theory and uses the chemical graph
>> (hydrogen-suppressed skeleton) for generation of atom-level
>> structure indices. The index is based on the electronic
>> effect of each atom on the other atoms in the molecule as
>> modified by molecular topology.
>>
>> Any hint appreciated.
>
> There is an E-State atom typer in cdk.atomtype written by Todd Martin
> (EPA) (just added a @cdk.keyword to the source code, to have it show
> up on the index [0]). It's used by the ALogP descriptor.
>
> But I am not aware of something calculating the electrotopological
> state index itself.
>
> Egon
>
> 0.http://cheminfo.informatics.indiana.edu/~rguha/code/java/nightly/keywords.html
>
> --
> ----
> http://chem-bla-ics.blogspot.com/
>
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