COCONUT Database

This is the frontend for the COlleCtion of Open Natural prodUcTs (COCONUT). Features:

• browse database (cards and table browser with pagination)
• search by SMILES, InChI, InChIKey, molecular formula (two implementations for that)
• structure and substructure search
• individual page for each compound with molfile download and all information currently available in uniqueNaturalProduct collection
• download database as SDF

Database Indexes

Ensure that all search fields are indexed. At the moment these are the following fields in the collection uniqueNaturalProduct:

• clean_smiles
• inchi
• inchikey
• molecular_formula
• smiles

and these for sourceNaturalProduct:

• simpleInchiKey
• simpleInchi
• source

Known Issues

• HeaderSearchBar: search event can be fired only once without reloading the page, proposal: fix by HOC withHeaderSearchBar
• SubstructureSearch: poor performance although using Ullmann, see https://rguha.wordpress.com/2008/09/19/faster-substructure-search-in-the-cdk/
• Tomcat configuration to allow illegal characters in URLs not working

TODO

• browser filters
• advanced search
• pagination for search results
• change searches from URL paths to URL queries
• make substructure search sharable by setting search smiles in URL