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molecular shape index [message #195]

Mon, 05 September 2016 13:26

david.l
Messages: 3
Registered: August 2016

Junior Member

Dear Thomas,

Please, it is possible to have more information about the molecular shape index calculation (any reference or method implemented) ?
best regards

david

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Re: molecular shape index [message #196 is a reply to message #195]

Tue, 06 September 2016 21:29

thomas
Messages: 715
Registered: June 2014

Senior Member

Dear David,

this is a simple algorithm, which first calculates the shortest distance between any two non-hydrogen atoms of the molecule.
The distance between any two atoms is the number of atoms in the chain including both chain ends.
The longest of these shortest connections divided by the number of non-hydrogen atoms of the molecule gives the shape index.
Any unbranched alkane has 1.0, cyclo-pentane has 0.6, adamantane has 0.5 and smaller values than 0.5 are rather rare.

Best wishes, Thomas

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Re: molecular shape index [message #197 is a reply to message #195]

Fri, 09 September 2016 15:24

david.l
Messages: 3
Registered: August 2016

Junior Member

Dear Thomas
Thank you a lot again !
Best regards

David

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