openmolecules.org Forum: Functionality

Home » DataWarrior » Functionality » molecular shape index

Show: Today's Messages :: Polls :: Message Navigator

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

Tue, 06 September 2016 21:29

thomas
Messages: 731
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

Report message to a moderator

[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

Previous Topic:	Possible to create substructure SMILES column?
Next Topic:	Select columns to hide/show

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Sat Jul 05 21:41:14 CEST 2025

Total time taken to generate the page: 0.06031 seconds