Some years ago I bought a domain name on a whim – orangometallics.com. To those of us who have dwelled within a certain chemistry subdiscipline, this is immediately obvious as a comedically simian misspelling of organometallics. Unlike the proper term, the domain name was available at a very modest price, so I decided that my company needed to own that.

I had always meant to take the time to put something useful behind the domain name, but life got in the way. This past weekend I finally got around to it. The site is now backed by some novelty JavaScript code that downloads about 3000 structures of organometallic and inorganic compounds and allows them to be quickly filtered interactively. All of the work of filtering and displaying is done on the front end, so the server does nothing more than serving up the files.

The tool has a singular purpose: to help you find the structure you’re looking for, if it’s there. There are three ways to do this:

(1) Click on elements on the periodic table: this is the quickest way to see it do something.

(2) Type in a molecular formula fragment, which can get a bit fancy with OR-lists and element ranges.

(3) Draw a substructure query with the built in editor. This is generally overkill if you’re mainly looking for a certain metal, but it can be quite useful if you’re looking for types of ligands.

The list of matching structures is updated in realtime, i.e. as you type, and it’s pretty fast and responsive.

The main use case for the tool is one that I have myself: you find yourself needing the structure of some exotic inorganic material. Maybe you have it onscreen as a PDF, or you have a mangled SMILES string or a badly drawn Molfile that gets it all wrong. Maybe you already drew it but don’t remember which file it was in. You really don’t feel like drawing it out, and maybe trying to decide how to classify the bond types to make all the numbers add up right just doesn’t sound like fun. Well, now there’s an easy option.

Once you’ve found the structure, you can click on it and export to the clipboard in the native (SketchEl) format, a V3000 Molfile (which is almost as good, but not quite), a ChemDraw CDXML drawing, or a picture (SVG/PNG). Hopefully one of those will get you what you need.

The structures themselves are a glimpse into the alchemic vapours of my secret laboratory, which has involved curating the structures of many unconventional not-quite-organic materials. A lot of them are catalysts. The motivations for curation are varied, but using workflow tools that have also been crafted to work correctly for unconventional bonding arrangements, these were extracted, concatenated, ranked, sorted, deduplicated and presented as a useful collection of reference structures. They are useful in particular because each and every one of them has been carefully drawn to satisfy two goals:

• to look nice, and close enough to what an inorganic chemist would normally draw
• to provide an internal representation that contains all atoms, all bonds, and satisfies as many valence rules as possible

That’s one way of saying that they should be usable as publication quality diagrams and be suitable for cheminformatics.

There are surprisingly few other resources that can make this claim. And by few, I mean probably zero. (Feel free to argue that: I’d welcome the chance to be proven wrong.) Either way, enjoy the site if you find it useful!