From chemistry-request@ccl.net Sun Aug 25 15:05:04 1991 Date: Sun, 25 Aug 91 14:34:09 EDT From: states@ncbi.nlm.nih.gov (David States) To: chemistry@ccl.net Subject: Re: IUPAC and Theoretical/Computational Chemistry Status: R Thomas Pierce writes: Basically folks, I think this is an idea who time has NOT come... One standard would be needed for submitting articles to journals. But this already exists in a variety of non-standard ways. How many journals do you know who turn down a floppy with the manuscript on it? The CIF files were designed as a vehicle for direct submission to Acta Crsyt. In this case I think that the people who publish journals should be out front on this and design standards that would work. But the publishers already defer to IUPAC and IUB for nomenclature. Semantics is really just an extension of nomenclature. The second set of standards that are not yet developed are how data is stored and communicated between programs. Admittedly there are competing methods. Right, every package in computational chem can archive results so they have defined a syntax and semantic for describing chemical data, the problem is that most do it in a form that only they can interpret. The need for standards today simply does not exist in Computational Chemistry. Perhaps it exists between the database vendors (CHem Abstracts/Molecular Design ), but I think it is too early to start imposing standards. >From a research scientist's point of view, I would disagree. Why should every package have to implement it own (usually quirky and incompatible) graphics interface? Why should we waste time and effort kludging unreliable interfaces between programs when we can agree scientifically what data we want to transmit? And yes, I think the databases would be far more useful if they were accessible through standard interfaces. David States National Center for Biotechnology Information / National Library of Medicine