What Is Ketcher File Format

Q

What is Ketcher File Format?

✍: FYIcenter.com

A

A Ketcher file is a JSON document that stores the entire content created in the Ketcher editor. It supports the following features:

  • Supports molecule 3-D structures.
  • Supports chemical reactions.
  • Supports styled text labels.
  • Supports S-Groups.

Here is a simple example of Ketcher file storing the cyclopropane molecule:

{
    "root": {
        "nodes": [
            {
                "$ref": "mol0"
            }
        ]
    },
    "mol0": {
        "type": "molecule",
        "atoms": [
            {
                "label": "C",
                "location": [
                    1.7493742143639297,
                    -2.682470415521405,
                    0
                ]
            },
            {
                "label": "C",
                "location": [
                    2.7506257856360703,
                    -2.682470415521405,
                    0
                ]
            },
            {
                "label": "C",
                "location": [
                    2.2500501880486854,
                    -1.8175295844785948,
                    0
                ]
            }
        ],
        "bonds": [
            {
                "type": 1,
                "atoms": [
                    0,
                    1
                ]
            },
            {
                "type": 1,
                "atoms": [
                    0,
                    2
                ]
            },
            {
                "type": 1,
                "atoms": [
                    1,
                    2
                ]
            }
        ]
    }
}

 

Ketcher File Structure

Ketcher File Format for Chemical Structures

Ketcher File Format for Chemical Structures

⇑⇑ Ketcher - Chemical Structure Editor

2024-02-11, 230🔥, 0💬