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Molecule Structure with Directed Bonds
How to specify a directed bond at a stereocenter in a molecule structure in Ketcher file format?
✍: FYIcenter.com
You need to use the optional "stereo" property
to specify a directed bond at a stereocenter
in a molecule structure.
For example:
"stereo": 1 - for a upward bond "stereo": 6 - for a downward bond
Note that the "atom" object at the stereocenter should also be given the "stereoLabel" property to indicate the type of the stereocenter. For example,
"stereoLabel": "abs" - absolute stereochemistry, i.e. chirality
Here is a Ketcher file for a molecule with a stereocenter:
{ "root": { "nodes": [ { "$ref": "mol0" } ] }, "mol0": { "type": "molecule", "atoms": [ { "label": "O", "location": [ 1.7419872981077809, -3.7750000000000004, 0 ] }, { "label": "C", "location": [ 2.6080127018922195, -3.2750000000000004, 0 ], "stereoLabel": "abs" }, { "label": "N", "location": [ 3.199038105676658, -3.9750000000000005, 0 ] }, { "label": "C", "location": [ 2.6080127018922195, -2.2750000000000004, 0 ] }, { "label": "H", "location": [ 3.499038105676658, -3.25, 0 ] } ], "bonds": [ { "type": 1, "atoms": [ 0, 1 ] }, { "type": 1, "atoms": [ 1, 2 ], "stereo": 1 }, { "type": 1, "atoms": [ 1, 3 ] }, { "type": 1, "atoms": [ 1, 4 ], "stereo": 6 } ] } }
⇒ Bond Type Codes in Ketcher File
⇐ Ketcher File Structure for Molecule
2024-03-07, 596🔥, 0💬
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