DashMarvinJS

DashMarvinJS is a Dash component library for ChemAxon MarvinJS integration.

Interaction of MJS with dash is done via the custom upload button on widget panel.

Usage

Add widget to your dash app layout.

app.layout = html.Div([
    dash_marvinjs.DashMarvinJS(
       id='set_widget_id_for_callbacks',
       marvin_url=app.get_asset_url('mjs/editor.html'),
       marvin_license={'url': app.get_asset_url('license.cxl'), 'is_dynamic': False},
       marvin_width='600px',
       marvin_height='600px',
       marvin_services={'molconvertws': '/importer'}
    )
])

ChemAxon MJS require manual download. After possible two scenario for setup:

• Custom host:port/url/to/mjs/editor.html. For example by using nginx static files hosting . Note to correctly setup cross-domain headers on server!
• Serve mjs distributive by dash app itself. Place mjs distributive into assets folder near to entry_point.py and pass marvin_url=app.get_asset_url('mjs_distro/editor.html'). See details of assets directory customization in Dash and Flask documentation.

For importing of smiles sdf and rdf, setup dash_marvinjs.importer(app, '/importer').

For button customization pass marvin_button argument with {'name' : string, 'image-url' : 'valid html img url', 'toolbar' : 'see MarvinJS documentation (N, W, ...)'}

Button pressing call callback on python side. Drawn structure and selected atoms and bonds available in input attribute. Callback can return modified structure and selection back to widget through output attribute. Input and output structures encoded in MRV format. None is also possible input and output. prepare_input and prepare_output decorators help with data conversion to and from chython objects.

See usage.py with demo.

Install from PyPI

pip install dash_marvinjs

Build from sources

1. Create a virtual env and activate.

   virtualenv venv
   . venv/bin/activate
   

2. Install python packages required to build components.

   pip install -r requirements.txt
   

3. Install npm packages

   npm install
   

4. Build your code:

   npm run build
   

5. Create a Python tarball

   python setup.py sdist
   

   This distribution tarball will get generated in the dist/ folder