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

How Would Your Cheminformatics Tool Do This?

Rich Apodaca — Wed, 05 Dec 2007 08:44:00 +0000

Reference: Zapata, Caballero, Espinosa, Tarraga, and Molina - Org. Lett.

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

Sat, 08 Dec 2007 10:28:08 +0000

Antony, thanks for the link. The document offers an interesting discussion of how chemists can use structure editors (with more or less accuracy) to depict organometallics such as metallocenes.

The problem is that the underlying data formats and software generally have no notion of this kind of bonding. Until that changes, chemists will be left to their own devices and databases will continue to accumulate entries like these.

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

Fri, 07 Dec 2007 19:53:29 +0000

Now I understand the question you might want to take a look this technical note for ACD/ChemSketch that Iw as involved with two years ago..does this address the question?

http://www.acdlabs.com/download/technotes/80/draw_db/organometallic.pdf

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

Wed, 05 Dec 2007 12:54:33 +0000

Antony, thanks for the question. The question I pose with this item is: how would your cheminformatics tool of choice represent the metallocene moiety in the structure on the left?

It's easy to think of metallocenes as something only organometallic chemists work with, and therefore not relevant to mainstream cheminformatics. However, this example, like the numerous examples posted before it in this series, come from journals used by organic and medicinal chemists.

I try to indicate the challenge by the tags I give these little items: this one is tagged with 'metallocene', for example.

Metallocenes were once exotic, but no longer.

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

Wed, 05 Dec 2007 12:12:56 +0000

Same question as usual from me...what is the challenge? Structures and images? Colored curves? What?

When you post these can define the explicit challenge you are pointing to? I like reading the post but an generally confused about what the challenges are that you are pointing to. Thanks