Chemistry

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Chemistry
Column widgets related to 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:
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Edit view:
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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:
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Edit view:
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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.
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Column
PubMed
Last modified 24d ago
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Overview
Chemical Structure
SMILES Structure
Molecular Formula