@chemistry/formula 3.0.3 → 3.1.1

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (5) hide show
  1. package/dist/formula.d.ts +1 -0
  2. package/dist/formula.d.ts.map +1 -1
  3. package/dist/formula.js +10 -0
  4. package/dist/formula.js.map +1 -1
  5. package/package.json +2 -2
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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- {"version":3,"file":"formula.js","sourceRoot":"","sources":["../src/formula.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,YAAY,EAAE,MAAM,qBAAqB,CAAC;AAEnD,MAAM,QAAQ,GAAa,YAAY,CAAC,aAAa,EAAE,CAAC;AACxD,MAAM,aAAa,GAAG,QAAQ,CAAC,KAAK,CAAC,CAAC,CAAC;KACpC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,MAAM,GAAG,CAAC,CAAC,MAAM,CAAC;KACnC,IAAI,CAAC,GAAG,CAAC,CAAC;AACb,MAAM,uBAAuB,GAAG,IAAI,aAAa,sBAAsB,CAAC;AAMxE,MAAM,OAAO,OAAO;IACX,MAAM,CAAC,KAAK,CAAC,OAAe;QACjC,IAAI,KAA6B,CAAC;QAClC,MAAM,UAAU,GAAoB,EAAE,CAAC;QACvC,MAAM,mBAAmB,GAAG,IAAI,MAAM,CAAC,uBAAuB,EAAE,GAAG,CAAC,CAAC;QAErE,OAAO,CAAC,KAAK,GAAG,mBAAmB,CAAC,IAAI,CAAC,OAAO,CAAC,CAAC,EAAE,CAAC;YACnD,MAAM,OAAO,GAAG,KAAK,CAAC,CAAC,CAAC,CAAC;YACzB,MAAM,KAAK,GAAG,KAAK,CAAC,CAAC,CAAC,KAAK,EAAE,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,UAAU,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC;YAEzD,IAAI,UAAU,CAAC,OAAO,CAAC,EAAE,CAAC;gBACxB,UAAU,CAAC,OAAO,CAAC,GAAG,UAAU,CAAC,OAAO,CAAC,GAAG,KAAK,CAAC;YACpD,CAAC;iBAAM,CAAC;gBACN,UAAU,CAAC,OAAO,CAAC,GAAG,KAAK,CAAC;YAC9B,CAAC;QACH,CAAC;QAED,OAAO,UAAU,CAAC;IACpB,CAAC;IAEM,MAAM,CAAC,eAAe,CAAC,OAAwB;QACpD,MAAM,gBAAgB,GAAG,MAAM,CAAC,IAAI,CAAC,OAAO,CAAC;aAC1C,MAAM,CAAC,CAAC,GAAG,EAAE,EAAE;YACd,OAAO,QAAQ,CAAC,QAAQ,CAAC,GAAG,CAAC,CAAC;QAChC,CAAC,CAAC;aACD,GAAG,CAAC,CAAC,GAAG,EAAE,EAAE;YACX,OAAO;gBACL,OAAO,EAAE,GAAG;gBACZ,KAAK,EAAE,OAAO,CAAC,GAAG,CAAC;aACpB,CAAC;QACJ,CAAC,CAAC,CAAC;QAEL,iBAAiB;QACjB,gBAAgB,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE;YAC7B,OAAO,cAAc,CAAC,CAAC,CAAC,OAAO,EAAE,CAAC,CAAC,OAAO,CAAC,CAAC;QAC9C,CAAC,CAAC,CAAC;QAEH,OAAO,gBAAgB;aACpB,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE;YACZ,OAAO,IAAI,CAAC,OAAO,GAAG,CAAC,IAAI,CAAC,KAAK,KAAK,CAAC,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC;QAC7D,CAAC,CAAC;aACD,IAAI,CAAC,EAAE,CAAC,CAAC;IACd,CAAC;CACF;AAED,SAAS,cAAc,CAAC,CAAS,EAAE,CAAS;IAC1C,IAAI,CAAC,KAAK,GAAG,IAAI,CAAC,KAAK,GAAG,IAAI,CAAC,KAAK,GAAG,IAAI,CAAC,KAAK,GAAG,EAAE,CAAC;QACrD,MAAM,EAAE,GAAG,CAAC,GAAG,EAAE,GAAG,CAAC,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,CAAC,wBAAwB;QAC1D,MAAM,EAAE,GAAG,CAAC,GAAG,EAAE,GAAG,CAAC,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,CAAC,wBAAwB;QAE1D,IAAI,EAAE,KAAK,EAAE,EAAE,CAAC;YACd,OAAO,CAAC,CAAC;QACX,CAAC;QACD,OAAO,EAAE,GAAG,EAAE,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;IAC1B,CAAC;IAED,IAAI,CAAC,KAAK,CAAC,EAAE,CAAC;QACZ,OAAO,CAAC,CAAC;IACX,CAAC;IACD,OAAO,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;AACxB,CAAC"}
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+ {"version":3,"file":"formula.js","sourceRoot":"","sources":["../src/formula.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,YAAY,EAAE,MAAM,qBAAqB,CAAC;AAEnD,MAAM,QAAQ,GAAa,YAAY,CAAC,aAAa,EAAE,CAAC;AACxD,MAAM,aAAa,GAAG,QAAQ,CAAC,KAAK,CAAC,CAAC,CAAC;KACpC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,MAAM,GAAG,CAAC,CAAC,MAAM,CAAC;KACnC,IAAI,CAAC,GAAG,CAAC,CAAC;AACb,MAAM,uBAAuB,GAAG,IAAI,aAAa,sBAAsB,CAAC;AAMxE,MAAM,OAAO,OAAO;IACX,MAAM,CAAC,KAAK,CAAC,OAAe;QACjC,IAAI,KAA6B,CAAC;QAClC,MAAM,UAAU,GAAoB,EAAE,CAAC;QACvC,MAAM,mBAAmB,GAAG,IAAI,MAAM,CAAC,uBAAuB,EAAE,GAAG,CAAC,CAAC;QAErE,OAAO,CAAC,KAAK,GAAG,mBAAmB,CAAC,IAAI,CAAC,OAAO,CAAC,CAAC,EAAE,CAAC;YACnD,MAAM,OAAO,GAAG,KAAK,CAAC,CAAC,CAAC,CAAC;YACzB,MAAM,KAAK,GAAG,KAAK,CAAC,CAAC,CAAC,KAAK,EAAE,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,UAAU,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC;YAEzD,IAAI,UAAU,CAAC,OAAO,CAAC,EAAE,CAAC;gBACxB,UAAU,CAAC,OAAO,CAAC,GAAG,UAAU,CAAC,OAAO,CAAC,GAAG,KAAK,CAAC;YACpD,CAAC;iBAAM,CAAC;gBACN,UAAU,CAAC,OAAO,CAAC,GAAG,KAAK,CAAC;YAC9B,CAAC;QACH,CAAC;QAED,OAAO,UAAU,CAAC;IACpB,CAAC;IAEM,MAAM,CAAC,eAAe,CAAC,OAAwB;QACpD,IAAI,MAAM,GAAG,CAAC,CAAC;QACf,KAAK,MAAM,OAAO,IAAI,MAAM,CAAC,IAAI,CAAC,OAAO,CAAC,EAAE,CAAC;YAC3C,MAAM,IAAI,GAAG,YAAY,CAAC,WAAW,CAAC,OAAO,CAAC,CAAC;YAC/C,IAAI,IAAI,EAAE,CAAC;gBACT,MAAM,IAAI,OAAO,CAAC,OAAO,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC;YACzC,CAAC;QACH,CAAC;QACD,OAAO,IAAI,CAAC,KAAK,CAAC,MAAM,GAAG,IAAI,CAAC,GAAG,IAAI,CAAC;IAC1C,CAAC;IAEM,MAAM,CAAC,eAAe,CAAC,OAAwB;QACpD,MAAM,gBAAgB,GAAG,MAAM,CAAC,IAAI,CAAC,OAAO,CAAC;aAC1C,MAAM,CAAC,CAAC,GAAG,EAAE,EAAE;YACd,OAAO,QAAQ,CAAC,QAAQ,CAAC,GAAG,CAAC,CAAC;QAChC,CAAC,CAAC;aACD,GAAG,CAAC,CAAC,GAAG,EAAE,EAAE;YACX,OAAO;gBACL,OAAO,EAAE,GAAG;gBACZ,KAAK,EAAE,OAAO,CAAC,GAAG,CAAC;aACpB,CAAC;QACJ,CAAC,CAAC,CAAC;QAEL,iBAAiB;QACjB,gBAAgB,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE;YAC7B,OAAO,cAAc,CAAC,CAAC,CAAC,OAAO,EAAE,CAAC,CAAC,OAAO,CAAC,CAAC;QAC9C,CAAC,CAAC,CAAC;QAEH,OAAO,gBAAgB;aACpB,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE;YACZ,OAAO,IAAI,CAAC,OAAO,GAAG,CAAC,IAAI,CAAC,KAAK,KAAK,CAAC,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC;QAC7D,CAAC,CAAC;aACD,IAAI,CAAC,EAAE,CAAC,CAAC;IACd,CAAC;CACF;AAED,SAAS,cAAc,CAAC,CAAS,EAAE,CAAS;IAC1C,IAAI,CAAC,KAAK,GAAG,IAAI,CAAC,KAAK,GAAG,IAAI,CAAC,KAAK,GAAG,IAAI,CAAC,KAAK,GAAG,EAAE,CAAC;QACrD,MAAM,EAAE,GAAG,CAAC,GAAG,EAAE,GAAG,CAAC,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,CAAC,wBAAwB;QAC1D,MAAM,EAAE,GAAG,CAAC,GAAG,EAAE,GAAG,CAAC,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,CAAC,wBAAwB;QAE1D,IAAI,EAAE,KAAK,EAAE,EAAE,CAAC;YACd,OAAO,CAAC,CAAC;QACX,CAAC;QACD,OAAO,EAAE,GAAG,EAAE,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;IAC1B,CAAC;IAED,IAAI,CAAC,KAAK,CAAC,EAAE,CAAC;QACZ,OAAO,CAAC,CAAC;IACX,CAAC;IACD,OAAO,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;AACxB,CAAC"}
package/package.json CHANGED
@@ -1,6 +1,6 @@
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  {
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  "name": "@chemistry/formula",
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- "version": "3.0.3",
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+ "version": "3.1.1",
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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",