Depth-First: How Would Your Cheminformatics Tool Do This?

How Would Your Cheminformatics Tool Do This?

Rich Apodaca — Mon, 18 Feb 2008 10:03:00 +0000

Source: Lunazzi, Mancinelli, and Mazzanti J. Org. Chem.

"How Would Your Cheminformatics Tool Do This?" by Rich Apodaca

Mon, 10 Mar 2008 11:53:12 +0000

Noel, fair enough. Using 3D coordinates is one option, as Egon also pointed out.

The problem is, many cheminformatics tools don't use 3D coordinates, and for good reason. Freezing the molecule that way overspecifies it.

Cheminformatics tools that don't use 3D coordinates, and for good reason, include SMILES, most InChIs, numerous molfiles, a lot of CML, and nearly all chemical databases.

If these tools could actually represent axial chirality without 3D coordinates, there would be no problem. Unfortunately, they can't.

This problem will only get bigger. FlexMol is one solution.

"How Would Your Cheminformatics Tool Do This?" by baoilleach

Mon, 10 Mar 2008 10:33:33 +0000

It handled it just fine, thank you very much :-) I've just realised that they used GaussSum in this paper...okay, not quite cheminformatics. :-)