@chemistry/formula 2.9.0 → 3.0.1

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Files changed (12) hide show
  1. package/README.md +31 -12
  2. package/dist/formula.d.ts +1 -0
  3. package/dist/formula.d.ts.map +1 -0
  4. package/dist/formula.js +59 -1
  5. package/dist/formula.js.map +1 -1
  6. package/dist/index.d.ts +2 -1
  7. package/dist/index.d.ts.map +1 -0
  8. package/dist/index.js +2 -0
  9. package/dist/index.js.map +1 -0
  10. package/package.json +48 -37
  11. package/LICENSE.md +0 -22
  12. package/package-lock.json +0 -13
package/README.md CHANGED
@@ -1,29 +1,48 @@
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  # @chemistry/formula
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- [![npm version](https://badge.fury.io/js/%40chemistry%2Fcrystal.svg)](https://badge.fury.io/js/%40chemistry%2Fformula)
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- [![Build Status](https://travis-ci.com/chemistry/chemical-libraries.svg?branch=master)](https://travis-ci.org/chemistry/chemical-libraries)
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- [![codecov](https://codecov.io/gh/chemistry/chemical-libraries/branch/master/graph/badge.svg)](https://codecov.io/gh/chemistry/chemical-libraries)
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+
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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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- Library for working with chemical formula
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+ Library for parsing and formatting chemical formulas.
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  ## Install
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+
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  ```bash
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  npm install @chemistry/formula
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  ```
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- ## Include following clases:
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- * Formula
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+ ## Usage
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- ## Getting started:
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- ```javascript
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- import { Formula } from "@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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+ console.log(formula); // { 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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+
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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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  ```
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- ## Commands:
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- * Build project: `npm run build`
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+ ## API
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+
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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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+
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+ ## License
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+
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+ MIT
package/dist/formula.d.ts CHANGED
@@ -5,3 +5,4 @@ export declare class Formula {
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  static parse(formula: string): ChemComposition;
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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 ADDED
@@ -0,0 +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"}
package/dist/formula.js CHANGED
@@ -1,2 +1,60 @@
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- !function(o,s){"object"==typeof exports&&"object"==typeof module?module.exports=s():"function"==typeof define&&define.amd?define("formula",[],s):"object"==typeof exports?exports.formula=s():o.formula=s()}("undefined"!=typeof self?self:this,(function(){return function(o){var s={};function m(n){if(s[n])return s[n].exports;var r=s[n]={i:n,l:!1,exports:{}};return o[n].call(r.exports,r,r.exports,m),r.l=!0,r.exports}return m.m=o,m.c=s,m.d=function(o,s,n){m.o(o,s)||Object.defineProperty(o,s,{enumerable:!0,get:n})},m.r=function(o){"undefined"!=typeof Symbol&&Symbol.toStringTag&&Object.defineProperty(o,Symbol.toStringTag,{value:"Module"}),Object.defineProperty(o,"__esModule",{value:!0})},m.t=function(o,s){if(1&s&&(o=m(o)),8&s)return o;if(4&s&&"object"==typeof o&&o&&o.__esModule)return o;var n=Object.create(null);if(m.r(n),Object.defineProperty(n,"default",{enumerable:!0,value:o}),2&s&&"string"!=typeof o)for(var r in o)m.d(n,r,function(s){return o[s]}.bind(null,r));return 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1
+ import { ChemElements } from '@chemistry/elements';
2
+ const ELEMENTS = ChemElements.getAllSymbols();
3
+ const ELEMENTS_LIST = ELEMENTS.slice(0)
4
+ .sort((a, b) => b.length - a.length)
5
+ .join('|');
6
+ const FORMULA_QUERY_REGEX_STR = `(${ELEMENTS_LIST}){1,1}([*0-9]{0,20})`;
7
+ export class Formula {
8
+ static parse(formula) {
9
+ let found;
10
+ const formulaObj = {};
11
+ const FORMULA_QUERY_REGEX = new RegExp(FORMULA_QUERY_REGEX_STR, 'g');
12
+ while ((found = FORMULA_QUERY_REGEX.exec(formula))) {
13
+ const element = found[1];
14
+ const count = found[2] === '' ? 1 : parseFloat(found[2]);
15
+ if (formulaObj[element]) {
16
+ formulaObj[element] = formulaObj[element] + count;
17
+ }
18
+ else {
19
+ formulaObj[element] = count;
20
+ }
21
+ }
22
+ return formulaObj;
23
+ }
24
+ static convertToString(formula) {
25
+ const formulaDataArray = Object.keys(formula)
26
+ .filter((key) => {
27
+ return ELEMENTS.includes(key);
28
+ })
29
+ .map((key) => {
30
+ return {
31
+ element: key,
32
+ count: formula[key],
33
+ };
34
+ });
35
+ // sorted formula
36
+ formulaDataArray.sort((a, b) => {
37
+ return elementCompare(a.element, b.element);
38
+ });
39
+ return formulaDataArray
40
+ .map((item) => {
41
+ return item.element + (item.count === 1 ? '' : item.count);
42
+ })
43
+ .join('');
44
+ }
45
+ }
46
+ function elementCompare(a, b) {
47
+ if (a === 'C' || a === 'H' || b === 'C' || b === 'H') {
48
+ const a1 = ['H', 'C'].indexOf(a); // C => 2, H=> 1, ? =>-1
49
+ const b1 = ['H', 'C'].indexOf(b); // C => 2, H=> 1, ? =>-1
50
+ if (a1 === b1) {
51
+ return 0;
52
+ }
53
+ return a1 > b1 ? -1 : 1;
54
+ }
55
+ if (a === b) {
56
+ return 0;
57
+ }
58
+ return a < b ? -1 : 1;
59
+ }
2
60
  //# sourceMappingURL=formula.js.map
package/dist/formula.js.map CHANGED
@@ -1 +1 @@
1
- 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- ],
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- "main": "dist/formula.js",
31
- "typings": "dist/index.d.ts",
32
- "scripts": {
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- "build": "webpack-cli --config webpack.config.js --mode production"
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- },
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- "dependencies": {
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- "@chemistry/elements": "^2.9.0"
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- },
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- "gitHead": "a3e69dc70e47ea81923fcff53cb738acf0d4d7c1"
2
+ "name": "@chemistry/formula",
3
+ "version": "3.0.1",
4
+ "description": "Chemical formula parser",
5
+ "type": "module",
6
+ "author": {
7
+ "name": "Volodymyr Vreshch",
8
+ "url": "https://vreshch.com/"
9
+ },
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+ "license": "MIT",
11
+ "keywords": [
12
+ "formula",
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+ "chemical composition",
14
+ "cheminformatics"
15
+ ],
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+ "engines": {
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+ "node": ">=20.0.0"
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+ },
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+ "repository": {
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+ "type": "git",
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+ "url": "https://github.com/chemistry/chemical-libraries.git",
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+ "directory": "packages/formula"
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+ },
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+ "publishConfig": {
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+ "registry": "https://registry.npmjs.org/",
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+ "access": "public"
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+ },
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+ "private": false,
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+ "sideEffects": false,
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+ "files": [
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+ "package.json",
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+ "dist",
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+ "README.md"
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+ ],
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+ "main": "./dist/index.js",
36
+ "types": "./dist/index.d.ts",
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+ "exports": {
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+ ".": {
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+ "types": "./dist/index.d.ts",
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+ "import": "./dist/index.js"
41
+ }
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+ },
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+ "scripts": {
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+ "build": "tsc",
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+ "type-check": "tsc --noEmit"
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+ },
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+ "dependencies": {
48
+ "@chemistry/elements": "^3.0.0"
49
+ }
39
50
  }
package/LICENSE.md DELETED
@@ -1,22 +0,0 @@
1
- MIT License
2
-
3
- Copyright (c) 2019 Volodymyr Vreshch
4
-
5
- Permission is hereby granted, free of charge, to any person obtaining
6
- a copy of this software and associated documentation files (the
7
- "Software"), to deal in the Software without restriction, including
8
- without limitation the rights to use, copy, modify, merge, publish,
9
- distribute, sublicense, and/or sell copies of the Software, and to
10
- permit persons to whom the Software is furnished to do so, subject to
11
- the following conditions:
12
-
13
- The above copyright notice and this permission notice shall be
14
- included in all copies or substantial portions of the Software.
15
-
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- THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
17
- EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
18
- MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND
19
- NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE
20
- LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION
21
- OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
22
- WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
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@@ -1,13 +0,0 @@
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- {
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- "name": "@chemistry/formula",
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- "version": "2.9.0",
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- "lockfileVersion": 1,
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- "requires": true,
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- "dependencies": {
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- }
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- }
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- }