@chemistry/molecule

Library for working with molecular structures — add atoms, bonds, and export to SVG.

Install

npm install @chemistry/molecule

Usage

import { Molecule } from '@chemistry/molecule';

// Load molecule from JNMol format
const mol = new Molecule();
mol.load({
  id: 'acetone',
  title: 'Acetone',
  atoms: {
    a1: { x: 0, y: 0, z: 0, type: 'C' },
    a2: { x: 1.2, y: 0, z: 0, type: 'C' },
    a3: { x: 2.4, y: 0, z: 0, type: 'O' },
  },
  bonds: {
    b1: { atom1: 'a1', atom2: 'a2', order: 1 },
    b2: { atom1: 'a2', atom2: 'a3', order: 2 },
  },
});

// Query molecule properties
console.log(mol.getAtomCount()); // 3
console.log(mol.getBondCount()); // 2

// Export to SVG string
const svg = mol.toSVG();

API

new Molecule()

Creates an empty molecule instance.

mol.load(data: unknown)

Loads molecular data in JNMol format (atoms with x/y/z coordinates and type, bonds with atom references and order).

mol.getAtomCount(): number

Returns the number of atoms in the molecule.

mol.getBondCount(): number

Returns the number of bonds in the molecule.

mol.toSVG(options?: SvgExportOptions): string

Renders the molecule as an SVG string. Accepts optional display options for bond length, colors, labels, etc.

Peer Dependencies

• react (optional) — required only for SVG export functionality

License

MIT