Re: [Jmol-users] trans fatty acids

Bob, If Resolver does not get a connectivity identifier (e.g. taxol), it relies on database look up (multi databases, including PubChem). I have no idea what the priority is, nor what identifier Resolver seeks if it gets a non IUPAC name. But let’s assume it goes to PubChem and seeks the

Re: [Jmol-users] trans fatty acids

On Tue, Mar 22, 2016 at 11:05 AM, Otis Rothenberger wrote: > Hi Richard, > > That model is coming from Resolver. Resolver does not use MM to compute 3d > models. Basically, the steps are as follows: > > 1) The connection identifier (SMILES, InChI, IUPAC, etc) is broken down

Re: [Jmol-users] trans fatty acids

Hi Richard, That model is coming from Resolver. Resolver does not use MM to compute 3d models. Basically, the steps are as follows: 1) The connection identifier (SMILES, InChI, IUPAC, etc) is broken down into fragments called ensembles. Fixed geometries for these fragments exist in memory.

[Jmol-users] trans fatty acids

Hello All but Bob in particular Another of my less sophisticated questions: I am updating some of my files about simple biological chemicals http://www.biotopics.co.uk/jsmol/fattyacids.html Elaidic acid - a trans fatty acid - has a double bond in the middle of its chain. Having followed