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Re: Adding theoretical structure dictionaries to the COMCIFS stable

Generally in favour. I assume that "structure" means regular crystal structure of small molecules/atoms. (I don't think we want to get into surfaces, nanoparticles, materials etc. - at least not at this stage.) . "conformer" suggests that this is driven by organic structures (e.g. of drugs) but of course there are many other computed structures (MOFs, systematic inorganics (AmBn, etc.)). It is easier to turn the computational handle than do diffraction!

I'm not heavily involved in this but got invited to 2-3 materials workshops about 2 years ago (MADICES, OPTIMADE and others I forget). These projects are trying to develop ontologies but I suspect they may only last the length of funding. They may want to add:
* computational method (this is not standardised and often restricted by software vendors - this may be getting better)
* properties - which is huge and also not standardised.

So unless the remit is well-defined expect pressure to make it wider and messier than can be supported. The CCDC initiative will be a useful guide but a small part of the potential field.


"I always retain copyright in my papers, and nothing in any contract I sign with any publisher will override that fact. You should do the same".

Peter Murray-Rust
Reader Emeritus in Molecular Informatics
Yusuf Hamied Department of Chemistry
University of Cambridge
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