Widgets
Applications
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
1
"should_auto_update": false, # (optional), default to false.
2
# If true, the widget will perform live calculation
3
# If false, the user have to click reload to update the value
4
"should_auto_update_when_empty": true, # (optional), default to true.
5
# If true, the widget will perform live calculation when the data is empty
6
# If false, the results will not be calculated on default
Copied!
SMILES Structure
​
​
​
​
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
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
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:
1
{
2
"should_use_mw": false, # optional, if false, nominal mass will be used.
3
"columns": {
4
"molecular_weight": column__sid,
5
"SMILES": column__sid,
6
"molecular_structure": column__sid
7
}
8
}
Copied!
​
Last modified 5mo ago
Copy link