Talk:Simplified Molecular Input Line Entry System

To be honest, I'm a SMILES novice, though I've known of its existence for years.

An unambiguous depiction of the atomic structure of molecules is crucial to successfully depicting and communicating about chemistry. Images are often indispensible to such depiction. However, there are a number of issues surrounding the generation and inclusion of images in the Wikipedia (transcluded links hosted offsite aren't part of the central encyclopedia corpus, easy software support of image loading isn't available or if available brings concern of abuse, images seem to generate more copyright concern [whether justified or not] than words contributed, etc.)

It seems that SMILES strings can serve as a very compact adjunct for depicting some molecular structures.

I encourage my fellow Wikipedian science authors to consider the use of SMILES strings in their work.

--JoeAnderson

Yes, it would certainly be a nice piece of information to add. Less for depiction perhaps, but it would certainly make information more searchable. Search by substructure would certainly be a nice thing to have.

Shyamal 12:56, 30 Jun 2004 (UTC)

Leaving atoms out

I noticed that the SMILES representations for Citric Acid and Calcium citrate do not show the hydrogen atoms consistently. What is the deal? Say you draw a structure without H's, do you show the SMILES for the structure you drew, or for the molecule as it exists in reality? --Slashme 09:45, 27 October 2005 (UTC)[reply]

I can't find the examples you mention, however, in general, there are multiple ways to represent almost any given structure using almost any desired notation system. For SMILES, it's okay to omit an explicit H when the atom is attached to the "organic subset" and the number of them is obvious (from valence rules). It's also okay to include them explicitly if you want, either in the square brackets or as explicit attached substituents. That's pretty close to the rule for most structural diagrams, too: you can omit hydrogen from carbon (but not the rest of the SMILES organic subset!) if you want, or you can include some or all of them if it makes the structure more clearly illustrate whatever you're trying to illustrate with it. DMacks 04:52, 26 January 2006 (UTC)[reply]

Page title

Any reason why Simplified molecular input line entry specification redirects to SMILES instead of the other way around? I assume SMILES is the most common name. National Aeronautics and Space Administration redirects to NASA, American Standard Code for Information Interchange redirects to ASCII, etc. Not a major problem, but it looks inconsistent. 82.92.119.11 19:17, 14 June 2006 (UTC)[reply]