I think this project is very cooooooooool. ;-)
https://github.com/thegodone/RDKitjs
This project is trying to convert c++ to javascript using emscripten.
Emscripten is an LLVM-based project that compiles C and C++ into highly-optimizable JavaScript in asm.js format.
So, if rdkit.js works well, I can write chemoinformatic function using only javascript.
It’s sounds nice.
I tried it.
I build rdkit.js by myself. But, if you installed nodejs and npm, you can latest version of rdkit.js from https://www.npmjs.com/package/rdkit.
I wrote very simple sample.
I used flask.
Like …..
iwatobipen$ tree
.
├── __init__.py
├── app.py
├── static
│ └── rdkit.js
└── templates
└── top.html
app.py.
#!/usr/local/bin/python
from flask import Flask
from flask import render_template
app = Flask(__name__)
@app.route('/')
def toppage():
return render_template('top.html')
if __name__ == '__main__':
app.run(debug = True)
top.html
!DOCTYPE HTML>
<head>
<script type='text/javascript' src='/static/rdkit.js'></script>
<script>
function molwt( smi ){
var mol = RDKit.Molecule.fromSmiles( smi );
var mw = mol.getMW();
alert( mw );
}
</script>
</head>
<body>
<h>rdkitjs test</h><br><br>
<form name='chemo'>
Input smilestrings;<br>
<input type='text' name='smi'>
calc molwt<br>
<input name='calc' value='cal' type='button' onClick='molwt( document.chemo.smi.value )'>
</form>
</body>
</html>
It’s ready.
Now type ‘python app.py’ and access 127.0.0.1:5000
And input some smilestrings, and push the button.
I got following response.
Yah! Great!
Lots of function can use in the library.
I uploaded the code to github.
Is life worth living? 