npm - @chemistry/formula - Versions diffs - 2.7.0 → 3.0.1 - Mend

@chemistry/formula 2.7.0 → 3.0.1

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Files changed (12) hide show

package/README.md CHANGED Viewed

@@ -1,29 +1,48 @@
-# @chemistry/formula
-[![npm version](https://badge.fury.io/js/%40chemistry%2Fcrystal.svg)](https://badge.fury.io/js/%40chemistry%2Fformula)
-[![Build Status](https://travis-ci.com/chemistry/chem-js-lib.svg?branch=master)](https://travis-ci.org/chemistry/chem-js-lib)
-[![codecov](https://codecov.io/gh/chemistry/chem-js-lib/branch/master/graph/badge.svg)](https://codecov.io/gh/chemistry/chem-js-lib)
-[![License: MIT](https://img.shields.io/badge/License-MIT-yellow.svg)](https://opensource.org/licenses/MIT)
-Library for working with chemical formula
-## Install
-```bash
-npm install @chemistry/formula
-```
-## Include following clases:
-  * Formula
-## Getting started:
-```javascript
-import { Formula } from "@chemistry/formula";
-const formula = Formula.parse('C2H5OH');
-console.log(formula); // { C: 2, H: 6, O:1 }
-const str = Formula.convertToString(formula);
-console.log(str); // C2H6O
-```
-## Commands:
-  * Build project: `npm run build`
+# @chemistry/formula
+[![npm version](https://badge.fury.io/js/%40chemistry%2Fformula.svg)](https://badge.fury.io/js/%40chemistry%2Fformula)
+[![License: MIT](https://img.shields.io/badge/License-MIT-gren.svg)](https://opensource.org/licenses/MIT)
+Library for parsing and formatting chemical formulas.
+## Install
+```bash
+npm install @chemistry/formula
+```
+## Usage
+```typescript
+import { Formula } from '@chemistry/formula';
+// Parse a chemical formula into element counts
+const formula = Formula.parse('C2H5OH');
+console.log(formula); // { C: 2, H: 6, O: 1 }
+// Convert element counts back to a formula string
+const str = Formula.convertToString(formula);
+console.log(str); // C2H6O
+// Calculate molecular weight
+const weight = Formula.convertToWeight(formula);
+console.log(weight); // 46.069...
+```
+## API
+### `Formula.parse(formula: string): Record<string, number>`
+Parses a chemical formula string and returns an object mapping element symbols to their counts.
+### `Formula.convertToString(formula: Record<string, number>): string`
+Converts an element count object back to a formatted formula string (Hill system order: C first, H second, then alphabetical).
+### `Formula.convertToWeight(formula: Record<string, number>): number`
+Calculates the molecular weight from an element count object using standard atomic masses.
+## License
+MIT

package/dist/formula.d.ts CHANGED Viewed

@@ -1,7 +1,8 @@
-export interface ChemComposition {
-    [element: string]: number;
-}
-export declare class Formula {
-    static parse(formula: string): ChemComposition;
-    static convertToString(formula: ChemComposition): string;
-}
+export interface ChemComposition {
+    [element: string]: number;
+}
+export declare class Formula {
+    static parse(formula: string): ChemComposition;
+    static convertToString(formula: ChemComposition): string;
+}
+//# sourceMappingURL=formula.d.ts.map

package/dist/formula.d.ts.map ADDED Viewed

	@@ -0,0 +1 @@
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package/dist/formula.js CHANGED Viewed

@@ -1,2 +1,60 @@
-!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 n},m.n=function(o){var 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+    .sort((a, b) => b.length - a.length)
+    .join('|');
+const FORMULA_QUERY_REGEX_STR = `(${ELEMENTS_LIST}){1,1}([*0-9]{0,20})`;
+export class Formula {
+    static parse(formula) {
+        let found;
+        const formulaObj = {};
+        const FORMULA_QUERY_REGEX = new RegExp(FORMULA_QUERY_REGEX_STR, 'g');
+        while ((found = FORMULA_QUERY_REGEX.exec(formula))) {
+            const element = found[1];
+            const count = found[2] === '' ? 1 : parseFloat(found[2]);
+            if (formulaObj[element]) {
+                formulaObj[element] = formulaObj[element] + count;
+            }
+            else {
+                formulaObj[element] = count;
+            }
+        }
+        return formulaObj;
+    }
+    static convertToString(formula) {
+        const formulaDataArray = Object.keys(formula)
+            .filter((key) => {
+            return ELEMENTS.includes(key);
+        })
+            .map((key) => {
+            return {
+                element: key,
+                count: formula[key],
+            };
+        });
+        // sorted formula
+        formulaDataArray.sort((a, b) => {
+            return elementCompare(a.element, b.element);
+        });
+        return formulaDataArray
+            .map((item) => {
+            return item.element + (item.count === 1 ? '' : item.count);
+        })
+            .join('');
+    }
+}
+function elementCompare(a, b) {
+    if (a === 'C' || a === 'H' || b === 'C' || b === 'H') {
+        const a1 = ['H', 'C'].indexOf(a); // C => 2, H=> 1, ? =>-1
+        const b1 = ['H', 'C'].indexOf(b); // C => 2, H=> 1, ? =>-1
+        if (a1 === b1) {
+            return 0;
+        }
+        return a1 > b1 ? -1 : 1;
+    }
+    if (a === b) {
+        return 0;
+    }
+    return a < b ? -1 : 1;
+}
 //# sourceMappingURL=formula.js.map

package/dist/formula.js.map CHANGED Viewed

	@@ -1 +1 @@
1	- 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module; };\n \t\t__webpack_require__.d(getter, 'a', getter);\n \t\treturn getter;\n \t};\n\n \t// Object.prototype.hasOwnProperty.call\n \t__webpack_require__.o = function(object, property) { return Object.prototype.hasOwnProperty.call(object, property); };\n\n \t// __webpack_public_path__\n \t__webpack_require__.p = \"\";\n\n\n \t// Load entry module and return exports\n \treturn __webpack_require__(__webpack_require__.s = 0);\n","export * from \"./formula\";\r\n","import { ChemElements } from \"@chemistry/elements\";\r\n\r\nconst ELEMENTS: string[] = ChemElements.getAllSymbols();\r\nconst ELEMENTS_LIST = ELEMENTS.slice(0).sort((a, b) => b.length - a.length).join(\"\|\");\r\nconst FORMULA_QUERY_REGEX_STR = `(${ELEMENTS_LIST}){1,1}([*0-9]{0,20})`;\r\n\r\nexport interface ChemComposition {\r\n [element: string]: number;\r\n}\r\n\r\nexport class Formula {\r\n\r\n public static parse(formula: string): ChemComposition {\r\n let found;\r\n const formulaObj: ChemComposition = {};\r\n const FORMULA_QUERY_REGEX = new RegExp(FORMULA_QUERY_REGEX_STR, \"g\");\r\n\r\n // tslint:disable-next-line\r\n while ((found = FORMULA_QUERY_REGEX.exec(formula))) {\r\n const element = found[1];\r\n const count = (found[2] === \"\") ? 1 : parseFloat(found[2]);\r\n\r\n if (formulaObj[element]) {\r\n formulaObj[element] = formulaObj[element] + count;\r\n } else {\r\n formulaObj[element] = count;\r\n }\r\n }\r\n\r\n return formulaObj;\r\n }\r\n\r\n public static convertToString(formula: ChemComposition): string {\r\n const formulaDataArray = Object.keys(formula)\r\n .filter((key) => {\r\n return ELEMENTS.indexOf(key) !== -1;\r\n })\r\n .map((key) => {\r\n return {\r\n element: key,\r\n count: formula[key],\r\n };\r\n });\r\n\r\n // sorted formula\r\n formulaDataArray.sort((a, b) => {\r\n return elementCompare(a.element, b.element);\r\n });\r\n\r\n return formulaDataArray.map((item) => {\r\n return item.element + ((item.count === 1) ? \"\" : item.count);\r\n }).join(\"\");\r\n 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-        "build": "webpack-cli --config webpack.config.js --mode production"
-    },
-    "dependencies": {
-        "@chemistry/elements": "^2.7.0"
-    },
-    "gitHead": "58b10639212f9973109134f9d98edac2cfa97da2"
+  "name": "@chemistry/formula",
+  "version": "3.0.1",
+  "description": "Chemical formula parser",
+  "type": "module",
+  "author": {
+    "name": "Volodymyr Vreshch",
+    "url": "https://vreshch.com/"
+  },
+  "license": "MIT",
+  "keywords": [
+    "formula",
+    "chemical composition",
+    "cheminformatics"
+  ],
+  "engines": {
+    "node": ">=20.0.0"
+  },
+  "repository": {
+    "type": "git",
+    "url": "https://github.com/chemistry/chemical-libraries.git",
+    "directory": "packages/formula"
+  },
+  "publishConfig": {
+    "registry": "https://registry.npmjs.org/",
+    "access": "public"
+  },
+  "private": false,
+  "sideEffects": false,
+  "files": [
+    "package.json",
+    "dist",
+    "README.md"
+  ],
+  "main": "./dist/index.js",
+  "types": "./dist/index.d.ts",
+  "exports": {
+    ".": {
+      "types": "./dist/index.d.ts",
+      "import": "./dist/index.js"
+    }
+  },
+  "scripts": {
+    "build": "tsc",
+    "type-check": "tsc --noEmit"
+  },
+  "dependencies": {
+    "@chemistry/elements": "^3.0.0"
+  }
 }

package/LICENSE.md DELETED Viewed

@@ -1,22 +0,0 @@
-MIT License
-Copyright (c) 2018 Volodymyr Vreshch
-Permission is hereby granted, free of charge, to any person obtaining
-a copy of this software and associated documentation files (the
-"Software"), to deal in the Software without restriction, including
-without limitation the rights to use, copy, modify, merge, publish,
-distribute, sublicense, and/or sell copies of the Software, and to
-permit persons to whom the Software is furnished to do so, subject to
-the following conditions:
-The above copyright notice and this permission notice shall be
-included in all copies or substantial portions of the Software.
-THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
-EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
-MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND
-NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE
-LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION
-OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
-WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.

package/package-lock.json DELETED Viewed

@@ -1,11 +0,0 @@
-{
-    "name": "@chemistry/formula",
-    "version": "2.5.1",
-    "lockfileVersion": 1,
-    "requires": true,
-    "dependencies": {
-        "@chemistry/elements": {
-            "version": "2.5.1"
-        }
-    }
-}