@chemistry/common
v2.9.0
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Chemical data formats
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@chemistry/common
Common data format and interfaces used by the library
Install
npm install @chemistry/common
Data Formats
- JMol
- JNMol
Jmol data format example
{
id: '1',
title: 'cyclohexane',
atoms: [
[1.9050, -0.7932, 0.0000, 'C'],
[1.9050, -2.1232, 0.0000, 'C'],
[0.7531, -0.1282, 0.0000, 'C'],
[0.7531, -2.7882, 0.0000, 'C'],
[-0.3987, -0.7932, 0.0000, 'C'],
[-0.3987, -2.1232, 0.0000, 'C']
],
bonds: [
[2, 1, 1],
[3, 1, 1],
[4, 2, 1],
[5, 3, 1],
[6, 4, 1],
[6, 5, 1]
]
}
JNmol data format example
{
id: '1',
title: 'cyclohexane',
atoms: {
'atom:1': { x: 1.9050, y: -0.7932, z: 0.0000, type: 'C' },
'atom:2': { x: 1.9050, y: -2.1232, z: 0.0000, type: 'C' },
'atom:3': { x: 0.7531, y: -0.1282, z: 0.0000, type: 'C' },
'atom:4': { x: 0.7531, y: -2.7882, z: 0.0000, type: 'C'},
'atom:5': { x: -0.3987, y: -0.7932, z: 0.0000, type: 'C' },
'atom:6': { x: -0.3987, y: -2.1232, z: 0.0000, type: 'C' }
},
bonds: {
'bond:1': { atom1: 'atom:2', atom2: 'atom:1', order: 1 },
'bond:2': { atom1: 'atom:3', atom2: 'atom:1', order: 1 },
'bond:3': { atom1: 'atom:4', atom2: 'atom:2', order: 1 },
'bond:4': { atom1: 'atom:5', atom2: 'atom:3', order: 1 },
'bond:5': { atom1: 'atom:6', atom2: 'atom:4', order: 1 },
'bond:6': { atom1: 'atom:6', atom2: 'atom:5', order: 1 }
}
}
Declarated interfaces:
- ICloneable
- IEquatable
Commands:
- Build project:
npm run build