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 ]
}
]
}
}
⇒ Scaling Issue on Importing Ketcher File
⇐ Ketcher File Structure for Reaction
2024-01-31, 841🔥, 0💬
Popular Posts:
Molecule Summary: ID: FYI-1003778 Names: InChIKey: WXQHGYUGCRBHBH-UHFFFAOYS A-NSMILES: C1OCOCOCOCOCO...
Molecule Summary: ID: FYI-1002019 Names: InChIKey: NRZRFNYKMSAZBI-UHFFFAOYS A-NSMILES: CC(C)C(N)C(=O...
Molecule Summary: ID: FYI-1002630 Names: InChIKey: HVXLVKLIMXAAGM-SWJSCKDZS A-LSMILES: Cc4ccc3O[Fe](...
How to build my own Ketcher editor Web Page? If you want to build your Web page and offer Ketcher as...
Molecule Summary: ID: FYI-1003839 Names: InChIKey: LKCTWIIDXXXXAR-UHFFFAOYS A-NSMILES: C/C(C)=C\\CCC...