@chemistry/molecule 3.1.0 → 3.1.2

package/README.md

@@ -1,11 +1,10 @@
 # @chemistry/molecule
 
-[![npm version](https://badge.fury.io/js/%40chemistry%2Fmolecule.svg)](https://badge.fury.io/js/%40chemistry%2Fmolecule)
-[![License: MIT](https://img.shields.io/badge/License-MIT-gren.svg)](https://opensource.org/licenses/MIT)
+[![npm](https://img.shields.io/npm/v/@chemistry/molecule)](https://www.npmjs.com/package/@chemistry/molecule)
 
-Library for working with molecular structures — add atoms, bonds, and export to SVG.
+Molecule data structure — load, manipulate, and export molecular data.
 
-## Install
+## Installation
 
 ```bash
 npm install @chemistry/molecule
@@ -16,55 +15,18 @@ npm install @chemistry/molecule
 ```typescript
 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();
+const mol = Molecule.fromJNMol(jnmolData);
+const atoms = mol.getAtoms();
+const bonds = mol.getBonds();
 ```
 
-## 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
+## Features
 
-- `react` (optional) — required only for SVG export functionality
+- Molecule data structure with atoms and bonds
+- JNMol format loading
+- SVG export for 2D visualization
+- Molecule state management via store
+- Isomorphic — works in Node.js and browsers
 
 ## License
 

package/dist/store/selectors.d.ts

@@ -1,3 +1,6 @@
+import { MoleculeDataFormat } from '../models.js';
 import type { IMoleculeState } from './reducer.js';
-export declare const exportMolecule: (molecule: IMoleculeState, _format: string) => IMoleculeState;
+export declare const exportMolecule: (molecule: IMoleculeState, format: MoleculeDataFormat) => IMoleculeState;
+export declare const selectAtomCount: (state: IMoleculeState) => number;
+export declare const selectBondCount: (state: IMoleculeState) => number;
 //# sourceMappingURL=selectors.d.ts.map

package/dist/store/selectors.d.ts.map

@@ -1 +1 @@
-{"version":3,"file":"selectors.d.ts","sourceRoot":"","sources":["../../src/store/selectors.ts"],"names":[],"mappings":"AAAA,OAAO,KAAK,EAAE,cAAc,EAAE,MAAM,cAAc,CAAC;AAEnD,eAAO,MAAM,cAAc,GAAI,UAAU,cAAc,EAAE,SAAS,MAAM,KAAG,cAE1E,CAAC"}
+{"version":3,"file":"selectors.d.ts","sourceRoot":"","sources":["../../src/store/selectors.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,kBAAkB,EAAE,MAAM,cAAc,CAAC;AAClD,OAAO,KAAK,EAAE,cAAc,EAAE,MAAM,cAAc,CAAC;AAEnD,eAAO,MAAM,cAAc,GACzB,UAAU,cAAc,EACxB,QAAQ,kBAAkB,KACzB,cAKF,CAAC;AAEF,eAAO,MAAM,eAAe,GAAI,OAAO,cAAc,KAAG,MAEvD,CAAC;AAEF,eAAO,MAAM,eAAe,GAAI,OAAO,cAAc,KAAG,MAEvD,CAAC"}

package/dist/store/selectors.js

@@ -1,4 +1,14 @@
-export const exportMolecule = (molecule, _format) => {
-    return molecule;
+import { MoleculeDataFormat } from '../models.js';
+export const exportMolecule = (molecule, format) => {
+    if (format === MoleculeDataFormat.jnmol) {
+        return JSON.parse(JSON.stringify(molecule));
+    }
+    throw new Error(format + ' is not supported');
+};
+export const selectAtomCount = (state) => {
+    return Object.keys(state.atoms).length;
+};
+export const selectBondCount = (state) => {
+    return Object.keys(state.bonds).length;
 };
 //# sourceMappingURL=selectors.js.map

package/dist/store/selectors.js.map

@@ -1 +1 @@
-{"version":3,"file":"selectors.js","sourceRoot":"","sources":["../../src/store/selectors.ts"],"names":[],"mappings":"AAEA,MAAM,CAAC,MAAM,cAAc,GAAG,CAAC,QAAwB,EAAE,OAAe,EAAkB,EAAE;IAC1F,OAAO,QAAQ,CAAC;AAClB,CAAC,CAAC"}
+{"version":3,"file":"selectors.js","sourceRoot":"","sources":["../../src/store/selectors.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,kBAAkB,EAAE,MAAM,cAAc,CAAC;AAGlD,MAAM,CAAC,MAAM,cAAc,GAAG,CAC5B,QAAwB,EACxB,MAA0B,EACV,EAAE;IAClB,IAAI,MAAM,KAAK,kBAAkB,CAAC,KAAK,EAAE,CAAC;QACxC,OAAO,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,QAAQ,CAAC,CAAmB,CAAC;IAChE,CAAC;IACD,MAAM,IAAI,KAAK,CAAC,MAAM,GAAG,mBAAmB,CAAC,CAAC;AAChD,CAAC,CAAC;AAEF,MAAM,CAAC,MAAM,eAAe,GAAG,CAAC,KAAqB,EAAU,EAAE;IAC/D,OAAO,MAAM,CAAC,IAAI,CAAC,KAAK,CAAC,KAAK,CAAC,CAAC,MAAM,CAAC;AACzC,CAAC,CAAC;AAEF,MAAM,CAAC,MAAM,eAAe,GAAG,CAAC,KAAqB,EAAU,EAAE;IAC/D,OAAO,MAAM,CAAC,IAAI,CAAC,KAAK,CAAC,KAAK,CAAC,CAAC,MAAM,CAAC;AACzC,CAAC,CAAC"}

package/package.json

@@ -1,6 +1,6 @@
 {
   "name": "@chemistry/molecule",
-  "version": "3.1.0",
+  "version": "3.1.2",
   "description": "Molecule",
   "type": "module",
   "author": {
@@ -21,7 +21,7 @@
     "directory": "packages/molecule"
   },
   "engines": {
-    "node": ">=20.0.0"
+    "node": ">=22.0.0"
   },
   "publishConfig": {
     "registry": "https://registry.npmjs.org/",