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Ketcher File Structure for Reaction
What is the Ketcher file structure for a chemical reaction?
✍: FYIcenter.com
The Ketcher file structure for a chemical reaction is an extension of the Ketcher file structure for a molecule. Additional molecule objects are added as reactants, reagents, solvents, and products of the reaction.
A long arrow is also added to separate reactants, reagents, solvents, and products using the following simple rules:
Plus signs are also added between reactants and between products, if there are multiples.
Here is a Ketcher file representing a simple chemical reaction with 2 reactants and 2 products:
{ "root": { "nodes": [ { "$ref": "mol0" }, { "$ref": "mol1" }, { "$ref": "mol2" }, { "$ref": "mol3" }, { "type": "arrow", "data": { "mode": "open-angle", "pos": [ { "x": 3, "y": 0, "z": 0 }, { "x": 4, "y": 0, "z": 0 } ] } }, { "type": "plus", "location": [ 0, 0, 0 ] }, { "type": "plus", "location": [ 7, 0, 0 ] } ] }, "mol0": { "type": "molecule", "atoms": [ { "label": "Cl", "location": [ -1, 0, 0 ] } ] }, "mol1": { "type": "molecule", "atoms": [ { "label": "Na", "location": [ 1, 0, 0 ] }, { "label": "O", "location": [ 2, 0, 0 ] } ], "bonds": [ { "type": 1, "atoms": [ 0, 1 ] } ] }, "mol2": { "type": "molecule", "atoms": [ { "label": "Na", "location": [ 5, 0, 0 ] }, { "label": "Cl", "location": [ 6, 0, 0 ] } ], "bonds": [ { "type": 1, "atoms": [ 0, 1 ] } ] }, "mol3": { "type": "molecule", "atoms": [ { "label": "O", "location": [ 8.5, 0, 0 ] } ] } }
⇒ One Molecule with Disconnected Parts
⇐ Adding Text Labels in Ketcher File
2024-02-18, 208🔥, 0💬
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