Top 2000
The small models in this group are generated using published semi-empirical methodologies. Proteins and large nucleotides are derived from data kept at Brookhaven National Labs (which is largely the work of x-ray crystallographers). Large unit cells are recreated from widely-published material science data sets (which is largely the work of x-ray crystallographers). Remaining models, (generally the unusual cases that don’t fit into the above categories), are built by hand from published geometries. We then converted/enhanced the model data into VRML-compliant (v2.0) animated models. Orbital models (in VRML) are created by hand coding.
CAS Models
Most of our CAS models started their life when the US government placed into the public domain large collections of 2D chemical diagrams. This data was converted into partial 3D models of framework atoms (through the kind efforts of Prof. Gasteiger’s group at the University of Erlangen) which are widely considered to be of very high quality. Using that data, we created complete 3D models and then converted/enhanced the data into VRML-compliant (v2.0) animated models. Additional CAS models have been created using the methods referenced in the first section above.
Data QA
We have run a number of quality tests on the entire database and will continue to do so as warranted. This is not to say that the data is 100% flawless, but we do try. If you see a problem, please report it immediately using our Bug Report form and we’ll fix it right away. You are welcome to use WebMolecules for any legal purpose (see the license for any restrictions). This site is intended for the purposes of molecular visualization and the convenience, education, and entertainment of our visitors. We recommend that if you are looking for research results, you should always go to the original source to assure that you have the latest and best data.
Web Service
We wrote interface software to manage access to several common 3D viewers (browser plug-ins). Additional code handles the generation of various data formats, indexes, and searching facilities used at WebMolecules. All models are indexed by key attributes (an on-going process as we try to improve accessibility). The 3D data is then organized into several databases in order to simplify access, minimize server loads, improve search speeds, and accelerate data delivery to our visitors.
Details
Visitor’s seeking more information should contact us at: [email protected]