On Tuesday 16 September 2003 08:59, Miguel wrote: > > Where can I find the specs for the different molecular file formats > > (XYZ, MOL, etc.)? > > Hmmm ... I am not the file format person, so I don't really know ... I was > asking the same question a few months ago. Perhaps someone else can give > us a reference to a comprehensive list.
CDK has partial information... see the API at http://cdk.sf.net/api. For XYZ, there is no format description. > And if we come up with a good list then we can publish it on the Jmol web > pages. > > > I know the Brooklyn protein databank, but I'm looking for smaller > > molecules (vitamins, pharmaceuticals, ...). > > Do you know any free databases focused on models of small molecules on > > the WWW? > > I recently became aware of a large database maintained by the US National > Cancer Institute. > http://cactus.nci.nih.gov > > They claim to have over 250K compounds. I have not spent a lot of time > there. If you use it, let us know what you think. Yes, the NCI database is the best place to find small compounds... The 3D structures are not always of top quality, but it's certainly the place to be... (at this moment) Egon -- PhD Molecular Representation in Chemometrics Laboratory of Analytical Chemistry http://www-cac.sci.kun.nl/people/egonw.html ------------------------------------------------------- This sf.net email is sponsored by:ThinkGeek Welcome to geek heaven. http://thinkgeek.com/sf _______________________________________________ Jmol-users mailing list [EMAIL PROTECTED] https://lists.sourceforge.net/lists/listinfo/jmol-users
