Developers Manual¶
Installation¶
The installation package contains all required sources.
To run Ketcher in a separate page, use
ketcher/index.html:<a href="ketcher/index.html">Ketcher</a>
To embed Ketcher in another page, use IFrame:
<iframe id="ifKetcher" src="ketcher/index.html" width="800" height="600"></iframe>
Access Ketcher¶
To access Ketcher from JavaScript, use the following code to obtain the object reference:
var ketcher = ketcherWindow.ketcher;
where ketcherWindow is a separate Ketcher window or
var ketcherFrame = document.getElementById('ifKetcher');
var ketcher = null;
if ('contentDocument' in ketcherFrame)
ketcher = ketcherFrame.contentWindow.ketcher;
else // IE7
ketcher = document.frames['ifKetcher'].window.ketcher;
where ifKetcher is a Ketcher IFrame.
setMolecule()
This method updates the current structure in the editor. Pass it a SMILES string or a Molfile/Rxnfile:
ketcher.setMolecule('c1ccccc1');
Note: SMILES import is not available in the standalone mode.
getSmiles()
Exports current structure as a SMILES string.
getMolfile()
Exports current structure as a Molfile/Rxnfile string.
addFragment()
This method switches Ketcher to the fragment insertion mode where a user can specify where to the provided fragment. Pass it a SMILES string or a Molfile/Rxnfile:
ketcher.addFragment('c1ccccc1');
Note: SMILES import is not available in the standalone mode.
Ketcher interaction example¶
You can look at the source a web page with embedded Ketcher here where the web page interacts with a Ketcher object using this API.
Ketcher Server¶
The current version of Ketcher has a sample implementation of the server
side. A simple Python script ketcher.py listens to the port 8080 and
has four interfaces:
Query |
Action |
Type |
Parameters |
|---|---|---|---|
|
Server availability check |
GET |
|
|
Query for loading files from disk |
POST |
|
|
Query for saving files to disk |
POST |
|
|
Query for converting SMILES to Molfile |
POST |
|
|
Query for reaction auto-mapping |
POST |
|
|
Query for aromatization |
POST |
|
|
Query for dearomatization |
POST |
|
Indigo binaries and Python wrappers are required to perform automatic layout, atom-to-atom mapping or SMILES import. Ketcher server script can be executed as a standalone application and also can run under WSGI.