How to order the results by the similarity or molweight

I use jchem to search 1 million compounds, and set max result count is 1000.

How to order  the results( in all results) by the similarity or molweight?

Hi Rui,

We recommend the use of the setOrder() function which can be applied together with the setMaxResultCount().

Best regards,

Krisztina

 

The most similar compounds may not be in the first 1000, but i want to get the most similar. substructure search just order by cd_id?

zhourui wrote:

The most similar compounds may not be in the first 1000, but i want to get the most similar. substructure search just order by cd_id?

Hi,

The API docs linked by Krisztina above state:

In case of similarity searches, the full search is performed and the maxResultCount most similar results will be given back.  

If you want to order substructure hits you can use a filter query with "ORDER BY" clause:

http://www.chemaxon.com/jchem/doc/dev/java/api/chemaxon/sss/search/JChemSearchOptions.html#setFilterQuery(java.lang.String)

For example :

SELECT CD_ID FROM <TABLE> ORDER BY CD_MOLWEIGHT;

For the sake of completeness,using a filter ID list can also determine order (when used with the appropriate  setOrder() option):

http://www.chemaxon.com/jchem/doc/dev/java/api/chemaxon/jchem/db/JChemSearch.html#setFilterIDList(int[])

Best regards,

Szilard