Chemistry
Column widgets related to chemistry

Chemical Structure

Use this widget to display the chemical structure. This widget could not create/draw chemical structure, it can only display the chemical structure from a chemical drawing section.
Configuration
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"should_auto_update": false, # (optional), default to false.
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# If true, the widget will perform live calculation
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# If false, the user have to click reload to update the value
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"should_auto_update_when_empty": true, # (optional), default to true.
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# If true, the widget will perform live calculation when the data is empty
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# If false, the results will not be calculated on default
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SMILES Structure

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

Molecular Formula

This widget can:
  1. 1.
    Generate molecular formula from the name
  2. 2.
    Generate molecular weight
  3. 3.
    Generate SMILES (Simplified molecular-input line-entry system)
  4. 4.
    Generate molecular structure
Before using this widget, these columns need to be created, and the corresponding name_system needs to be selected. The default chemical table will create these columns automatically.
  • 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 button to get the molecular formula directly from the name.
Click the convert icon to generate the molecular weight, SMILES, and molecular structure.
Configuration:
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{
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"should_use_mw": false, # optional, if false, nominal mass will be used.
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"columns": {
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"molecular_weight": column__sid,
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"SMILES": column__sid,
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"molecular_structure": column__sid
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}
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}
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