sim_srch
Search a Merlin pool for similar structures.
Available in:
| TRIMapp |
TRIMrep |
GUIapp |
GUIrep |
Standalone PL |
|
|
X |
X |
|
Syntax
list sim_srch(SMILES)
string SMILES in hexadecimal
Description
SMILES string is submitted to the Merlin search engine via the DayCGI.
Forty similar SMILES with associated data are returned in an HTML document which is read into a memory list. The HTML tags are striped and the list is reformatted as follows:
| List Pos | Field |
| 0 | similarity index |
| 1 | SMILES |
| 2 | structure number |
| 3 | CAS number |
Notes
Use sim_srch() to search for similar structures via the DayCGI. The final list of structures can be merged with biological data for use in structure/activity analyses. An alternative approach is to run the merlin_search utility in the Daylight RPC. This RPC utility creates the same list of structures without the need to reformat an HTML document. In addition, the user can instruct Merlin on the pool to search, the field to search, the number of hits to return, and the minimum level of similarity.
Example
The following code might be run from an action button that reads a SMILES from the display.
{
list ll;
ll=sim_srch(smi2hex("c1ccccc1"));
list_view(ll,0);
}