First time participant looking for definitions

User 8e7155957e

20-04-2011 19:36:16

I'm a chemical engineer with something of an interest in physical/transport/thermodynamic property prediction and correlation.  As such, I'd like to know more about the topological quantities available from the chemicalize website (e.g., the Platt index).  For starters, I've been trying to locate a site that has the definitions of these various indices spelled out explicitly with a minimum of jargon and doesn't lead to a pay-per-view journal article, but so far, no luck.  Could anyone recommend a site with appropriate definitions (and if I'm really lucky, examples), please?


Thanks in advance.

ChemAxon 6c76bc6409

22-04-2011 07:27:25

Hi John,


The user's guide section of our website shows the short definition of the terms that you see on chemicalize.org. For further reading, please see the references at the bottom of this page.


http://www.chemaxon.com/marvin/help/calculations/geometrygroup.html#topolanal


Also quick google search returned a (freely available) book that defines 4 of the 8 terms displayed on chemicalize.org and I'm sure there are others out there with the rest.


http://books.google.com/books?id=3jDy0HSNrtEC&lpg=PA62&ots=P3qbu0e7Bh&dq=platt%20index%20babalan%20index&pg=PA62#v=snippet&q=Wiener%20polarity&f=false


Cheers,


Andras

ChemAxon afdac7b783

22-04-2011 10:08:06

Dear John,


In addition to
Andras’s comment, you can find some information on Platt index calculation, and
a link to a freely available article1 in our following
forum topic:  https://www.chemaxon.com/forum/ftopic4227.html


Best wishes,  


Viktoria


Ref. 1: Molecular van der Waals Space and Topological Indices from the Distance Matrix, D. Ciubotariu et al. Molecules 2004, 9, 1053-1078, http://www.mdpi.org/molecules/papers/91201053.pdf

User 8e7155957e

30-04-2011 01:27:42

Sorry I haven't responded until now: I've not had the opportunity to look in on a rather arcane hobby.


Anyhow, thanks very much to you both.  I'll pursue the links/references you provided; I'm confident they'll be a lot of help.