chemicalize.org gets search and goes beta

news · 9 years ago
We have a launched a major upgrade of chemicalize.org with new features and upgrades to existing features. chemicalize.org now provides a search interface that lets you browse and discover molecules in our database of previously chemicalized webpages and structures. Read the changes below or head over to chemicalize.org to try it.
  • webpage parser is upgraded to version 5.4
    • wrong name to structure conversions reduced by 50% to 70%, and support for about 10% more names.
    • local relative stereo (R* and S*) is supported
    • pseudo-asymmetric stereo descriptors (r) and (s) are generated.
    • the generated names for salts have been improved
    • name generation detects new cases of very complex structures and aborts quickly instead of timing out or locking. All known cases are handled well now.
  • new search interface is available
    • searches the structures and webpages visited by the webpage parser
    • database currently contains 43000 structures with 71000 names and 157000 URLs
    • substructure, similarity and exact match search types supported
    • structures are ranked by a drug-likeness index or similarity value
    • URLs are ranked by the number of appearances of the query structure on the page
    • related structures and related URLs are available for each URL result
    • uses ChemAxon's JChem Webservices as a search backend
  • frontpage redesigned
    • validate input as you type
    • structure suggestions as you type, structures sorted by exact match, popular suffixed matches and then typo corrected matches
    • drag & drop files from desktop onto input field (supported by Mozilla Firefox 3.6+ and Google Chrome)
    • query structures are now saved as MRV files to preserve all query features, these appear as structureIds in the input boxes
  • structure properties page upgraded
    • Calculator Plugins upgraded to version 5.4
    • geometry calculation's box is now all black
    • generated images are now SVG vector images, improving page load times (supported by Mozilla Firefox 3.5+, Opera 9.5+, Apple Safari 5+ and Google Chrome)
    • displayed structures are now dearomatized instead of using Kekule form
    • the expand option is removed from boxes with text only
    • advanced input button added to the toolbars, this makes all the input capabilities of the frontpage available on this page as well