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

Tue, 06 September 2016 21:29

thomas
Messages: 729
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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[Message index]

		molecular shape index By: david.l on Mon, 05 September 2016 13:26
		Re: molecular shape index By: thomas on Tue, 06 September 2016 21:29
		Re: molecular shape index By: david.l on Fri, 09 September 2016 15:24

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