Substructure Searching

Please use either the interactive sketcher or cut-and-paste your query structures below in the text area.

 

Note that search results are limited when run within a browser. For more complete results, please use the RESTful API below.

RESTful API

This server also supports access via basic RESTful syntax. Currently only GET method is supported. The syntax is as follows:


/search?s=QUERY&mode=text[&format=FORMAT][&max=N]


where the parameters s and mode are required and format and max are optional. QUERY is the query structure encoded as either SMILES or SMARTS. Be sure to escape special characters (e.g., [], $, etc.) if you're running on the command line (e.g., via curl). FORMAT can be any valid molecular formats as described here; if not specified, it's default to sdf. N specifies the maximum search results to return. The default value is 1000 if not specified. Here is an example using curl:


curl 'http://localhost:8080/search?s=S=P(c1ccccc1)c1ccccc1&mode=text&format=smiles&N=0'


This example returns all search results in SMILES format. To quickly estimate the number of matches for a particular query, the count method can quite useful; e.g.,


curl 'http://localhost:8080/count?s=S=P(c1ccccc1)c1ccccc1'


Note that since this estimate is based on molecular fingerprint screening, the value returned is a loose upper bound of the actual match count if one were to run the same query through the search method. (Of course, the degree of "looseness" here depends on a number of variables such as fingerprint algorithm, length, and so forth.)