Chemistry

Overview

Below is a list of chemical-related column widgets.

• Chemical structure - Display chemical structure from a chemical drawing section

• SMILES structure - Display chemical structure from SMILES

• Molecular formula

• Image

Chemical Structure

Use this widget to display the chemical structure from a chemical drawing section. The widget cannot create or draw chemical structures; it can only display chemical structures from chemical drawing sections.

Readonly view:

Edit view:

Form view:

Not supported

Configuration

{
    "should_auto_update": false, # (optional), default to false. 
    # If true, the widget will perform live calculation
    # If false, the user have to click reload to update the value
    "should_auto_update_when_empty": true, # (optional), default to true. 
    # If true, the widget will perform live calculation when the data is empty
    # If false, the results will not be calculated on default
}

Import value:

Not supported

SMILES Structure

This widget uses Smiles Drawer to draw the chemical structure from SMILES.

Readonly view:

Click the 'Generate SMILES' button to create molecular weight based on the chemical name.

Edit view:

Form view:

Same as the edit view.

Configuration:

Not supported

Import value:

SMILES string.

Molecular Formula

This widget can:

1. Generate molecular formula from the name

2. Generate molecular weight

3. Generate SMILES (Simplified molecular-input line-entry system)

4. Generate molecular structure

This widget requires the creation of these columns before it can be used. By default, these columns are created automatically in the chemical table.

• molecular_weight

• SMILES

• molecular_structure

Some function of chemcalc is used for this widget.

ChemCalc: a building block for tomorrow’s chemical infrastructure. Patiny, Luc; Borel, Alain Journal of Chemical Information and Modeling 2013. DOI:10.1021/ci300563h

Click the Generate formula button to get the molecular formula directly from the name. You can also click Edit button to enter the molecular formula manually.

Edit view:

Readonly view:

Click the Generate data button to generate the molecular weight, SMILES, and molecular structure.

Form view:

Same as the edit view

Configuration:

{
    "should_use_mw": false, # optional, if false, nominal mass will be used.
    "molecular_weight": {"sid":"xxx", "name":"xxx"},
    "SMILES": {"sid":"xxx", "name":"xxx"},
    "molecular_structure": {"sid":"xxx", "name":"xxx"}
}

Import value:

Formula string.