Collections:
One Molecule with Disconnected Parts
Can I specify a single molecule object with multiple disconnected parts in a Ketcher file?
✍: FYIcenter.com
Yes, you can specify a single molecule object with
multiple disconnected parts in a Ketcher file.
Here is a simple example of Ketcher file with a single "molecule" object of a 4-carbon chain. But the bond between the second and third carbon is removed with 2 disconnected remaining parts:
{
"root": {
"nodes": [
{ "$ref": "mol0" }
]
},
"mol0": {
"type": "molecule",
"atoms": [
{
"label": "C",
"location": [ 0.59, 0.0, 0 ]
},
{
"label": "C",
"location": [ 1.46, 0.5, 0 ]
},
{
"label": "C",
"location": [ 2.33, 0.0, 0 ]
},
{
"label": "C",
"location": [ 3.19, 0.5, 0 ]
}
],
"bonds": [
{
"type": 1,
"atoms": [ 0, 1 ]
},
{
"type": 1,
"atoms": [ 2, 3 ]
}
]
}
}
You can import the above Ketcher file to the Ketcher editor. But it will be considered as a 2-molecule structure. If you export it as a Ketcher file, you will see 2 "molecule" objects like this:
{
"root": {
"nodes": [
{ "$ref": "mol0" },
{ "$ref": "mol1" }
]
},
"mol0": {
"type": "molecule",
"atoms": [
{
"label": "C",
"location": [ 0.59, 0.0, 0 ]
},
{
"label": "C",
"location": [ 1.46, 0.5, 0 ]
}
],
"bonds": [
{
"type": 1,
"atoms": [ 0, 1 ]
}
]
},
"mol1": {
"type": "molecule",
"atoms": [
{
"label": "C",
"location": [ 2.33, 0.0, 0 ]
},
{
"label": "C",
"location": [ 3.19, 0.5, 0 ]
}
],
"bonds": [
{
"type": 1,
"atoms": [ 0, 1 ]
}
]
}
}
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2024-01-31, 877🔥, 0💬
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