@chemistry/formula 3.1.0 → 3.1.2

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Files changed (6) hide show
  1. package/README.md +14 -25
  2. package/dist/formula.d.ts +1 -0
  3. package/dist/formula.d.ts.map +1 -1
  4. package/dist/formula.js +10 -0
  5. package/dist/formula.js.map +1 -1
  6. package/package.json +2 -2
package/README.md CHANGED
@@ -1,11 +1,10 @@
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  # @chemistry/formula
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- [![npm version](https://badge.fury.io/js/%40chemistry%2Fformula.svg)](https://badge.fury.io/js/%40chemistry%2Fformula)
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- [![License: MIT](https://img.shields.io/badge/License-MIT-gren.svg)](https://opensource.org/licenses/MIT)
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+ [![npm](https://img.shields.io/npm/v/@chemistry/formula)](https://www.npmjs.com/package/@chemistry/formula)
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- Library for parsing and formatting chemical formulas.
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+ Chemical formula parser — parse, stringify, and calculate molecular weight.
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- ## Install
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+ ## Installation
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  ```bash
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  npm install @chemistry/formula
@@ -16,32 +15,22 @@ npm install @chemistry/formula
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  ```typescript
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  import { Formula } from '@chemistry/formula';
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- // Parse a chemical formula into element counts
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- const formula = Formula.parse('C2H5OH');
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- console.log(formula); // { C: 2, H: 6, O: 1 }
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+ const parsed = Formula.parse('C2H5OH');
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+ // { C: 2, H: 6, O: 1 }
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- // Convert element counts back to a formula string
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- const str = Formula.convertToString(formula);
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- console.log(str); // C2H6O
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+ const weight = Formula.convertToWeight(parsed);
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+ // 46.069
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- // Calculate molecular weight
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- const weight = Formula.convertToWeight(formula);
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- console.log(weight); // 46.069...
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+ const str = Formula.stringify(parsed);
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+ // "C2H6O"
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  ```
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- ## API
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+ ## Features
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- ### `Formula.parse(formula: string): Record<string, number>`
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-
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- Parses a chemical formula string and returns an object mapping element symbols to their counts.
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-
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- ### `Formula.convertToString(formula: Record<string, number>): string`
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-
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- Converts an element count object back to a formatted formula string (Hill system order: C first, H second, then alphabetical).
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-
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- ### `Formula.convertToWeight(formula: Record<string, number>): number`
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-
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- Calculates the molecular weight from an element count object using standard atomic masses.
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+ - Parse chemical formulas into element counts
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+ - Calculate molecular weight
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+ - Stringify parsed formulas back to string
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+ - Isomorphic — works in Node.js and browsers
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  ## License
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package/dist/formula.d.ts CHANGED
@@ -3,6 +3,7 @@ export interface ChemComposition {
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  }
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  export declare class Formula {
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  static parse(formula: string): ChemComposition;
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+ static convertToWeight(formula: ChemComposition): number;
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  static convertToString(formula: ChemComposition): string;
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  }
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  //# sourceMappingURL=formula.d.ts.map
package/dist/formula.d.ts.map CHANGED
@@ -1 +1 @@
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- {"version":3,"file":"formula.d.ts","sourceRoot":"","sources":["../src/formula.ts"],"names":[],"mappings":"AAQA,MAAM,WAAW,eAAe;IAC9B,CAAC,OAAO,EAAE,MAAM,GAAG,MAAM,CAAC;CAC3B;AAED,qBAAa,OAAO;WACJ,KAAK,CAAC,OAAO,EAAE,MAAM,GAAG,eAAe;WAmBvC,eAAe,CAAC,OAAO,EAAE,eAAe,GAAG,MAAM;CAuBhE"}
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+ {"version":3,"file":"formula.d.ts","sourceRoot":"","sources":["../src/formula.ts"],"names":[],"mappings":"AAQA,MAAM,WAAW,eAAe;IAC9B,CAAC,OAAO,EAAE,MAAM,GAAG,MAAM,CAAC;CAC3B;AAED,qBAAa,OAAO;WACJ,KAAK,CAAC,OAAO,EAAE,MAAM,GAAG,eAAe;WAmBvC,eAAe,CAAC,OAAO,EAAE,eAAe,GAAG,MAAM;WAWjD,eAAe,CAAC,OAAO,EAAE,eAAe,GAAG,MAAM;CAuBhE"}
package/dist/formula.js CHANGED
@@ -21,6 +21,16 @@ export class Formula {
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  }
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  return formulaObj;
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  }
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+ static convertToWeight(formula) {
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+ let weight = 0;
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+ for (const element of Object.keys(formula)) {
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+ const info = ChemElements.getBySymbol(element);
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+ if (info) {
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+ weight += formula[element] * info.mass;
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+ }
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+ }
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+ return Math.round(weight * 1000) / 1000;
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+ }
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  static convertToString(formula) {
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  const formulaDataArray = Object.keys(formula)
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  .filter((key) => {
package/dist/formula.js.map CHANGED
@@ -1 +1 @@
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package/package.json CHANGED
@@ -1,6 +1,6 @@
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  {
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  "name": "@chemistry/formula",
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- "version": "3.1.0",
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+ "version": "3.1.2",
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  "description": "Chemical formula parser",
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  "type": "module",
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  "author": {
@@ -14,7 +14,7 @@
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  "cheminformatics"
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  ],
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  "engines": {
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- "node": ">=20.0.0"
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+ "node": ">=22.0.0"
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  },
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  "repository": {
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  "type": "git",