Pre-filtering chemicals prior to searching

Hi,

Just a quick question regarding JChem search, and the structure cache.

We're just investigating how to suppress certain chemicals from search results, i.e. filtering of chemistry based on criteria such as mol weight etc.

However there are certain classes of chemistry that we want to retain in the database, but simply suppress (for now).

We have lots of radicals in the DB, and we'd like to prevent these from appearing in the search results completely, but leave them in the DB in case we need them later.

So the question is ... can we customize which chemicals are loaded from the structure table into the structure cache? Perhaps a similar mechanism to "setFilterQuery" but to control what's loaded into the cache.

Any help appreciatd!

Jim

Hi Jim,

So the question is ... can we customize which chemicals are loaded from the structure table into the structure cache?

No, JChem does not provide such functionality. The current concept is that all structures are loaded into the structure cache because the cache should be usable for all searches that is performed on the table even if different filterings are applied.

However, if you use setFilterQuery(), setFilterIDList() or setFilterIDNotList(), it would be roughly as efficient as if less structures would have been loaded into the cache, except for the memory requirements and the cache loading time at the first search.

Best regards,
Peter

Great, thanks for the information. J