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 onlyGET
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://tripod.nih.gov/pcs/search?s=S=P(c1ccccc1)c1ccccc1&mode=text&format=smiles&max=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://tripod.nih.gov/pcs/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.)