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 APIThis server also supports access via basic RESTful syntax. Currently only
GETmethod is supported. The syntax is as follows:
where the parameters
mode are required
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
FORMAT can be any valid molecular formats as described
if not specified, it's default to
N specifies the maximum search results to return. The default
1000 if not specified. Here is an example using
This example returns all search results in SMILES format. To quickly estimate the number of matches for a particular query, the
method can quite useful; e.g.,
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.)