ml-regression-base - npm Package Compare versions

Comparing version 3.0.0 to 4.0.0

lib-esm/BaseRegression.d.ts

+import { type NumberArray } from 'cheminfo-types';
+export interface RegressionScore {
+    r: number;
+    r2: number;
+    chi2: number;
+    rmsd: number;
+}
+export declare class BaseRegression {
+    constructor();
+    predict(x: number): number;
+    predict(x: NumberArray): number[];
+    _predict(x: number): number;
+    train(): void;
+    toString(precision?: number): string;
+    toLaTeX(precision?: number): string;
+    /**
+     * Return the correlation coefficient of determination (r) and chi-square.
+     * @param x - explanatory variable
+     * @param y - response variable
+     * @return - Object with further statistics.
+     */
+    score(x: NumberArray, y: NumberArray): RegressionScore;
+}
+//# sourceMappingURL=BaseRegression.d.ts.map

lib-esm/BaseRegression.d.ts.map

+{"version":3,"file":"BaseRegression.d.ts","sourceRoot":"","sources":["../src/BaseRegression.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,KAAK,WAAW,EAAE,MAAM,gBAAgB,CAAC;AAKlD,MAAM,WAAW,eAAe;IAC9B,CAAC,EAAE,MAAM,CAAC;IACV,EAAE,EAAE,MAAM,CAAC;IACX,IAAI,EAAE,MAAM,CAAC;IACb,IAAI,EAAE,MAAM,CAAC;CACd;AACD,qBAAa,cAAc;;IAOzB,OAAO,CAAC,CAAC,EAAE,MAAM,GAAG,MAAM;IAC1B,OAAO,CAAC,CAAC,EAAE,WAAW,GAAG,MAAM,EAAE;IAgBjC,QAAQ,CAAC,CAAC,EAAE,MAAM,GAAG,MAAM;IAI3B,KAAK;IAKL,QAAQ,CAAC,SAAS,CAAC,EAAE,MAAM;IAK3B,OAAO,CAAC,SAAS,CAAC,EAAE,MAAM;IAI1B;;;;;OAKG;IACH,KAAK,CAAC,CAAC,EAAE,WAAW,EAAE,CAAC,EAAE,WAAW,GAAG,eAAe;CAuCvD"}

lib-esm/BaseRegression.js

+import { isAnyArray } from 'is-any-array';
+import { checkArrayLength } from './checkArrayLength';
+export class BaseRegression {
+    constructor() {
+        if (new.target === BaseRegression) {
+            throw new Error('BaseRegression must be subclassed');
+        }
+    }
+    predict(x) {
+        if (typeof x === 'number') {
+            return this._predict(x);
+        }
+        else if (isAnyArray(x)) {
+            const y = [];
+            for (const xVal of x) {
+                y.push(this._predict(xVal));
+            }
+            return y;
+        }
+        else {
+            throw new TypeError('x must be a number or array');
+        }
+    }
+    // eslint-disable-next-line @typescript-eslint/no-unused-vars
+    _predict(x) {
+        throw new Error('_predict must be implemented');
+    }
+    train() {
+        // Do nothing for this package
+    }
+    // eslint-disable-next-line @typescript-eslint/no-unused-vars
+    toString(precision) {
+        return '';
+    }
+    // eslint-disable-next-line @typescript-eslint/no-unused-vars
+    toLaTeX(precision) {
+        return '';
+    }
+    /**
+     * Return the correlation coefficient of determination (r) and chi-square.
+     * @param x - explanatory variable
+     * @param y - response variable
+     * @return - Object with further statistics.
+     */
+    score(x, y) {
+        checkArrayLength(x, y);
+        const n = x.length;
+        const y2 = new Array(n);
+        for (let i = 0; i < n; i++) {
+            y2[i] = this._predict(x[i]);
+        }
+        let xSum = 0;
+        let ySum = 0;
+        let chi2 = 0;
+        let rmsd = 0;
+        let xSquared = 0;
+        let ySquared = 0;
+        let xY = 0;
+        for (let i = 0; i < n; i++) {
+            xSum += y2[i];
+            ySum += y[i];
+            xSquared += y2[i] * y2[i];
+            ySquared += y[i] * y[i];
+            xY += y2[i] * y[i];
+            if (y[i] !== 0) {
+                chi2 += ((y[i] - y2[i]) * (y[i] - y2[i])) / y[i];
+            }
+            rmsd += (y[i] - y2[i]) * (y[i] - y2[i]);
+        }
+        const r = (n * xY - xSum * ySum) /
+            Math.sqrt((n * xSquared - xSum * xSum) * (n * ySquared - ySum * ySum));
+        return {
+            r,
+            r2: r * r,
+            chi2,
+            rmsd: Math.sqrt(rmsd / n),
+        };
+    }
+}
+//# sourceMappingURL=BaseRegression.js.map

lib-esm/BaseRegression.js.map

+{"version":3,"file":"BaseRegression.js","sourceRoot":"","sources":["../src/BaseRegression.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,UAAU,EAAE,MAAM,cAAc,CAAC;AAE1C,OAAO,EAAE,gBAAgB,EAAE,MAAM,oBAAoB,CAAC;AAQtD,MAAM,OAAO,cAAc;IACzB;QACE,IAAI,GAAG,CAAC,MAAM,KAAK,cAAc,EAAE,CAAC;YAClC,MAAM,IAAI,KAAK,CAAC,mCAAmC,CAAC,CAAC;QACvD,CAAC;IACH,CAAC;IAID,OAAO,CAAC,CAAuB;QAC7B,IAAI,OAAO,CAAC,KAAK,QAAQ,EAAE,CAAC;YAC1B,OAAO,IAAI,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC;QAC1B,CAAC;aAAM,IAAI,UAAU,CAAC,CAAC,CAAC,EAAE,CAAC;YACzB,MAAM,CAAC,GAAG,EAAE,CAAC;YACb,KAAK,MAAM,IAAI,IAAI,CAAC,EAAE,CAAC;gBACrB,CAAC,CAAC,IAAI,CAAC,IAAI,CAAC,QAAQ,CAAC,IAAI,CAAC,CAAC,CAAC;YAC9B,CAAC;YACD,OAAO,CAAC,CAAC;QACX,CAAC;aAAM,CAAC;YACN,MAAM,IAAI,SAAS,CAAC,6BAA6B,CAAC,CAAC;QACrD,CAAC;IACH,CAAC;IAED,6DAA6D;IAC7D,QAAQ,CAAC,CAAS;QAChB,MAAM,IAAI,KAAK,CAAC,8BAA8B,CAAC,CAAC;IAClD,CAAC;IAED,KAAK;QACH,8BAA8B;IAChC,CAAC;IAED,6DAA6D;IAC7D,QAAQ,CAAC,SAAkB;QACzB,OAAO,EAAE,CAAC;IACZ,CAAC;IAED,6DAA6D;IAC7D,OAAO,CAAC,SAAkB;QACxB,OAAO,EAAE,CAAC;IACZ,CAAC;IAED;;;;;OAKG;IACH,KAAK,CAAC,CAAc,EAAE,CAAc;QAClC,gBAAgB,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;QAEvB,MAAM,CAAC,GAAG,CAAC,CAAC,MAAM,CAAC;QACnB,MAAM,EAAE,GAAa,IAAI,KAAK,CAAC,CAAC,CAAC,CAAC;QAClC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC;YAC3B,EAAE,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;QAC9B,CAAC;QAED,IAAI,IAAI,GAAG,CAAC,CAAC;QACb,IAAI,IAAI,GAAG,CAAC,CAAC;QACb,IAAI,IAAI,GAAG,CAAC,CAAC;QACb,IAAI,IAAI,GAAG,CAAC,CAAC;QACb,IAAI,QAAQ,GAAG,CAAC,CAAC;QACjB,IAAI,QAAQ,GAAG,CAAC,CAAC;QACjB,IAAI,EAAE,GAAG,CAAC,CAAC;QACX,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC;YAC3B,IAAI,IAAI,EAAE,CAAC,CAAC,CAAC,CAAC;YACd,IAAI,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC;YACb,QAAQ,IAAI,EAAE,CAAC,CAAC,CAAC,GAAG,EAAE,CAAC,CAAC,CAAC,CAAC;YAC1B,QAAQ,IAAI,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC;YACxB,EAAE,IAAI,EAAE,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC;YACnB,IAAI,CAAC,CAAC,CAAC,CAAC,KAAK,CAAC,EAAE,CAAC;gBACf,IAAI,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,EAAE,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,EAAE,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC;YACnD,CAAC;YACD,IAAI,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,EAAE,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,EAAE,CAAC,CAAC,CAAC,CAAC,CAAC;QAC1C,CAAC;QAED,MAAM,CAAC,GACL,CAAC,CAAC,GAAG,EAAE,GAAG,IAAI,GAAG,IAAI,CAAC;YACtB,IAAI,CAAC,IAAI,CAAC,CAAC,CAAC,GAAG,QAAQ,GAAG,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,CAAC,GAAG,QAAQ,GAAG,IAAI,GAAG,IAAI,CAAC,CAAC,CAAC;QAEzE,OAAO;YACL,CAAC;YACD,EAAE,EAAE,CAAC,GAAG,CAAC;YACT,IAAI;YACJ,IAAI,EAAE,IAAI,CAAC,IAAI,CAAC,IAAI,GAAG,CAAC,CAAC;SAC1B,CAAC;IACJ,CAAC;CACF"}

lib/BaseRegression.d.ts

+import { type NumberArray } from 'cheminfo-types';
+export interface RegressionScore {
+    r: number;
+    r2: number;
+    chi2: number;
+    rmsd: number;
+}
+export declare class BaseRegression {
+    constructor();
+    predict(x: number): number;
+    predict(x: NumberArray): number[];
+    _predict(x: number): number;
+    train(): void;
+    toString(precision?: number): string;
+    toLaTeX(precision?: number): string;
+    /**
+     * Return the correlation coefficient of determination (r) and chi-square.
+     * @param x - explanatory variable
+     * @param y - response variable
+     * @return - Object with further statistics.
+     */
+    score(x: NumberArray, y: NumberArray): RegressionScore;
+}
+//# sourceMappingURL=BaseRegression.d.ts.map

lib/BaseRegression.d.ts.map

+{"version":3,"file":"BaseRegression.d.ts","sourceRoot":"","sources":["../src/BaseRegression.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,KAAK,WAAW,EAAE,MAAM,gBAAgB,CAAC;AAKlD,MAAM,WAAW,eAAe;IAC9B,CAAC,EAAE,MAAM,CAAC;IACV,EAAE,EAAE,MAAM,CAAC;IACX,IAAI,EAAE,MAAM,CAAC;IACb,IAAI,EAAE,MAAM,CAAC;CACd;AACD,qBAAa,cAAc;;IAOzB,OAAO,CAAC,CAAC,EAAE,MAAM,GAAG,MAAM;IAC1B,OAAO,CAAC,CAAC,EAAE,WAAW,GAAG,MAAM,EAAE;IAgBjC,QAAQ,CAAC,CAAC,EAAE,MAAM,GAAG,MAAM;IAI3B,KAAK;IAKL,QAAQ,CAAC,SAAS,CAAC,EAAE,MAAM;IAK3B,OAAO,CAAC,SAAS,CAAC,EAAE,MAAM;IAI1B;;;;;OAKG;IACH,KAAK,CAAC,CAAC,EAAE,WAAW,EAAE,CAAC,EAAE,WAAW,GAAG,eAAe;CAuCvD"}

lib/BaseRegression.js

+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+exports.BaseRegression = void 0;
+const is_any_array_1 = require("is-any-array");
+const checkArrayLength_1 = require("./checkArrayLength");
+class BaseRegression {
+    constructor() {
+        if (new.target === BaseRegression) {
+            throw new Error('BaseRegression must be subclassed');
+        }
+    }
+    predict(x) {
+        if (typeof x === 'number') {
+            return this._predict(x);
+        }
+        else if ((0, is_any_array_1.isAnyArray)(x)) {
+            const y = [];
+            for (const xVal of x) {
+                y.push(this._predict(xVal));
+            }
+            return y;
+        }
+        else {
+            throw new TypeError('x must be a number or array');
+        }
+    }
+    // eslint-disable-next-line @typescript-eslint/no-unused-vars
+    _predict(x) {
+        throw new Error('_predict must be implemented');
+    }
+    train() {
+        // Do nothing for this package
+    }
+    // eslint-disable-next-line @typescript-eslint/no-unused-vars
+    toString(precision) {
+        return '';
+    }
+    // eslint-disable-next-line @typescript-eslint/no-unused-vars
+    toLaTeX(precision) {
+        return '';
+    }
+    /**
+     * Return the correlation coefficient of determination (r) and chi-square.
+     * @param x - explanatory variable
+     * @param y - response variable
+     * @return - Object with further statistics.
+     */
+    score(x, y) {
+        (0, checkArrayLength_1.checkArrayLength)(x, y);
+        const n = x.length;
+        const y2 = new Array(n);
+        for (let i = 0; i < n; i++) {
+            y2[i] = this._predict(x[i]);
+        }
+        let xSum = 0;
+        let ySum = 0;
+        let chi2 = 0;
+        let rmsd = 0;
+        let xSquared = 0;
+        let ySquared = 0;
+        let xY = 0;
+        for (let i = 0; i < n; i++) {
+            xSum += y2[i];
+            ySum += y[i];
+            xSquared += y2[i] * y2[i];
+            ySquared += y[i] * y[i];
+            xY += y2[i] * y[i];
+            if (y[i] !== 0) {
+                chi2 += ((y[i] - y2[i]) * (y[i] - y2[i])) / y[i];
+            }
+            rmsd += (y[i] - y2[i]) * (y[i] - y2[i]);
+        }
+        const r = (n * xY - xSum * ySum) /
+            Math.sqrt((n * xSquared - xSum * xSum) * (n * ySquared - ySum * ySum));
+        return {
+            r,
+            r2: r * r,
+            chi2,
+            rmsd: Math.sqrt(rmsd / n),
+        };
+    }
+}
+exports.BaseRegression = BaseRegression;
+//# sourceMappingURL=BaseRegression.js.map

lib/BaseRegression.js.map

+{"version":3,"file":"BaseRegression.js","sourceRoot":"","sources":["../src/BaseRegression.ts"],"names":[],"mappings":";;;AACA,+CAA0C;AAE1C,yDAAsD;AAQtD,MAAa,cAAc;IACzB;QACE,IAAI,GAAG,CAAC,MAAM,KAAK,cAAc,EAAE,CAAC;YAClC,MAAM,IAAI,KAAK,CAAC,mCAAmC,CAAC,CAAC;QACvD,CAAC;IACH,CAAC;IAID,OAAO,CAAC,CAAuB;QAC7B,IAAI,OAAO,CAAC,KAAK,QAAQ,EAAE,CAAC;YAC1B,OAAO,IAAI,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC;QAC1B,CAAC;aAAM,IAAI,IAAA,yBAAU,EAAC,CAAC,CAAC,EAAE,CAAC;YACzB,MAAM,CAAC,GAAG,EAAE,CAAC;YACb,KAAK,MAAM,IAAI,IAAI,CAAC,EAAE,CAAC;gBACrB,CAAC,CAAC,IAAI,CAAC,IAAI,CAAC,QAAQ,CAAC,IAAI,CAAC,CAAC,CAAC;YAC9B,CAAC;YACD,OAAO,CAAC,CAAC;QACX,CAAC;aAAM,CAAC;YACN,MAAM,IAAI,SAAS,CAAC,6BAA6B,CAAC,CAAC;QACrD,CAAC;IACH,CAAC;IAED,6DAA6D;IAC7D,QAAQ,CAAC,CAAS;QAChB,MAAM,IAAI,KAAK,CAAC,8BAA8B,CAAC,CAAC;IAClD,CAAC;IAED,KAAK;QACH,8BAA8B;IAChC,CAAC;IAED,6DAA6D;IAC7D,QAAQ,CAAC,SAAkB;QACzB,OAAO,EAAE,CAAC;IACZ,CAAC;IAED,6DAA6D;IAC7D,OAAO,CAAC,SAAkB;QACxB,OAAO,EAAE,CAAC;IACZ,CAAC;IAED;;;;;OAKG;IACH,KAAK,CAAC,CAAc,EAAE,CAAc;QAClC,IAAA,mCAAgB,EAAC,CAAC,EAAE,CAAC,CAAC,CAAC;QAEvB,MAAM,CAAC,GAAG,CAAC,CAAC,MAAM,CAAC;QACnB,MAAM,EAAE,GAAa,IAAI,KAAK,CAAC,CAAC,CAAC,CAAC;QAClC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC;YAC3B,EAAE,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;QAC9B,CAAC;QAED,IAAI,IAAI,GAAG,CAAC,CAAC;QACb,IAAI,IAAI,GAAG,CAAC,CAAC;QACb,IAAI,IAAI,GAAG,CAAC,CAAC;QACb,IAAI,IAAI,GAAG,CAAC,CAAC;QACb,IAAI,QAAQ,GAAG,CAAC,CAAC;QACjB,IAAI,QAAQ,GAAG,CAAC,CAAC;QACjB,IAAI,EAAE,GAAG,CAAC,CAAC;QACX,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC;YAC3B,IAAI,IAAI,EAAE,CAAC,CAAC,CAAC,CAAC;YACd,IAAI,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC;YACb,QAAQ,IAAI,EAAE,CAAC,CAAC,CAAC,GAAG,EAAE,CAAC,CAAC,CAAC,CAAC;YAC1B,QAAQ,IAAI,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC;YACxB,EAAE,IAAI,EAAE,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC;YACnB,IAAI,CAAC,CAAC,CAAC,CAAC,KAAK,CAAC,EAAE,CAAC;gBACf,IAAI,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,EAAE,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,EAAE,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC;YACnD,CAAC;YACD,IAAI,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,EAAE,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,EAAE,CAAC,CAAC,CAAC,CAAC,CAAC;QAC1C,CAAC;QAED,MAAM,CAAC,GACL,CAAC,CAAC,GAAG,EAAE,GAAG,IAAI,GAAG,IAAI,CAAC;YACtB,IAAI,CAAC,IAAI,CAAC,CAAC,CAAC,GAAG,QAAQ,GAAG,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,CAAC,GAAG,QAAQ,GAAG,IAAI,GAAG,IAAI,CAAC,CAAC,CAAC;QAEzE,OAAO;YACL,CAAC;YACD,EAAE,EAAE,CAAC,GAAG,CAAC;YACT,IAAI;YACJ,IAAI,EAAE,IAAI,CAAC,IAAI,CAAC,IAAI,GAAG,CAAC,CAAC;SAC1B,CAAC;IACJ,CAAC;CACF;AAvFD,wCAuFC"}

src/__tests__/BaseRegression.test.ts

+import { expect, it, describe } from 'vitest';
+
+import { BaseRegression } from '..';
+
+class NoPredict extends BaseRegression {}
+class Basic extends BaseRegression {
+  factor: number;
+  constructor(factor: number) {
+    super();
+    this.factor = factor;
+  }
+  _predict(x: number) {
+    return x * this.factor;
+  }
+}
+
+describe('base regression', () => {
+  it('should not be directly constructable', () => {
+    expect(() => {
+      // eslint-disable-next-line no-new
+      new BaseRegression();
+    }).toThrow(/BaseRegression must be subclassed/);
+  });
+
+  it('should throw if _predict is not implemented', () => {
+    const reg = new NoPredict();
+    expect(() => {
+      reg.predict(0);
+    }).toThrow(/_predict must be implemented/);
+  });
+
+  it('should do a basic prediction', () => {
+    const basic = new Basic(2);
+    expect(basic.predict(1)).toBe(2);
+    expect(basic.predict(2)).toBe(4);
+    expect(basic.predict([2, 3])).toStrictEqual([4, 6]);
+  });
+
+  it('should throw on invalid value', () => {
+    const basic = new Basic(2);
+    expect(() => {
+      // @ts-expect-error testing invalid input
+      basic.predict();
+    }).toThrow(/must be a number or array/);
+  });
+
+  it('should implement dummy predictor functions', () => {
+    const basic = new Basic(2);
+    basic.train(); // should not throw
+    expect(basic.toString()).toBe('');
+    expect(basic.toLaTeX()).toBe('');
+  });
+
+  it('should implement a scoring function', () => {
+    const basic = new Basic(2);
+    expect(basic.score([1, 2], [2, 4])).toStrictEqual({
+      r: 1,
+      r2: 1,
+      chi2: 0,
+      rmsd: 0,
+    });
+    expect(basic.score([1, 2], [2, 4.1]).rmsd).toBe(0.0707106781186545);
+
+    expect(basic.score([1, 2], [0.5, 2])).toStrictEqual({
+      r: 1,
+      r2: 1,
+      chi2: 6.5,
+      rmsd: 1.7677669529663689,
+    });
+
+    expect(basic.score([1, 2], [0, 1])).toStrictEqual({
+      r: 1,
+      r2: 1,
+      chi2: 9,
+      rmsd: 2.5495097567963922,
+    });
+  });
+
+  it('should throw error if inputs are not arrays or has different length', () => {
+    const basic = new Basic(2);
+    expect(() => {
+      // @ts-expect-error testing invalid input
+      basic.score(1, 2);
+    }).toThrow('x and y must be arrays');
+
+    expect(() => {
+      basic.score([1, 2], [2]);
+    }).toThrow('x and y arrays must have the same length');
+  });
+});

src/BaseRegression.ts

+import { type NumberArray } from 'cheminfo-types';
+import { isAnyArray } from 'is-any-array';
+
+import { checkArrayLength } from './checkArrayLength';
+
+export interface RegressionScore {
+  r: number;
+  r2: number;
+  chi2: number;
+  rmsd: number;
+}
+export class BaseRegression {
+  constructor() {
+    if (new.target === BaseRegression) {
+      throw new Error('BaseRegression must be subclassed');
+    }
+  }
+
+  predict(x: number): number;
+  predict(x: NumberArray): number[];
+  predict(x: number | NumberArray) {
+    if (typeof x === 'number') {
+      return this._predict(x);
+    } else if (isAnyArray(x)) {
+      const y = [];
+      for (const xVal of x) {
+        y.push(this._predict(xVal));
+      }
+      return y;
+    } else {
+      throw new TypeError('x must be a number or array');
+    }
+  }
+
+  // eslint-disable-next-line @typescript-eslint/no-unused-vars
+  _predict(x: number): number {
+    throw new Error('_predict must be implemented');
+  }
+
+  train() {
+    // Do nothing for this package
+  }
+
+  // eslint-disable-next-line @typescript-eslint/no-unused-vars
+  toString(precision?: number) {
+    return '';
+  }
+
+  // eslint-disable-next-line @typescript-eslint/no-unused-vars
+  toLaTeX(precision?: number) {
+    return '';
+  }
+
+  /**
+   * Return the correlation coefficient of determination (r) and chi-square.
+   * @param x - explanatory variable
+   * @param y - response variable
+   * @return - Object with further statistics.
+   */
+  score(x: NumberArray, y: NumberArray): RegressionScore {
+    checkArrayLength(x, y);
+
+    const n = x.length;
+    const y2: number[] = new Array(n);
+    for (let i = 0; i < n; i++) {
+      y2[i] = this._predict(x[i]);
+    }
+
+    let xSum = 0;
+    let ySum = 0;
+    let chi2 = 0;
+    let rmsd = 0;
+    let xSquared = 0;
+    let ySquared = 0;
+    let xY = 0;
+    for (let i = 0; i < n; i++) {
+      xSum += y2[i];
+      ySum += y[i];
+      xSquared += y2[i] * y2[i];
+      ySquared += y[i] * y[i];
+      xY += y2[i] * y[i];
+      if (y[i] !== 0) {
+        chi2 += ((y[i] - y2[i]) * (y[i] - y2[i])) / y[i];
+      }
+      rmsd += (y[i] - y2[i]) * (y[i] - y2[i]);
+    }
+
+    const r =
+      (n * xY - xSum * ySum) /
+      Math.sqrt((n * xSquared - xSum * xSum) * (n * ySquared - ySum * ySum));
+
+    return {
+      r,
+      r2: r * r,
+      chi2,
+      rmsd: Math.sqrt(rmsd / n),
+    };
+  }
+}

lib-esm/checkArrayLength.d.ts

@@ -8,3 +8,3 @@ import { NumberArray } from 'cheminfo-types';
  */
-export default function checkArrayLength(x: NumberArray, y: NumberArray): void;
+export declare function checkArrayLength(x: NumberArray, y: NumberArray): void;
 //# sourceMappingURL=checkArrayLength.d.ts.map

lib-esm/checkArrayLength.d.ts.map

@@ -1,1 +0,1 @@
-{"version":3,"file":"checkArrayLength.d.ts","sourceRoot":"","sources":["../src/checkArrayLength.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,WAAW,EAAE,MAAM,gBAAgB,CAAC;AAE7C;;;;;GAKG;AACH,MAAM,CAAC,OAAO,UAAU,gBAAgB,CAAC,CAAC,EAAE,WAAW,EAAE,CAAC,EAAE,WAAW,QAOtE"}
+{"version":3,"file":"checkArrayLength.d.ts","sourceRoot":"","sources":["../src/checkArrayLength.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,WAAW,EAAE,MAAM,gBAAgB,CAAC;AAE7C;;;;;GAKG;AACH,wBAAgB,gBAAgB,CAAC,CAAC,EAAE,WAAW,EAAE,CAAC,EAAE,WAAW,QAO9D"}

lib-esm/checkArrayLength.js

@@ -8,3 +8,3 @@ import { isAnyArray } from 'is-any-array';
  */
-export default function checkArrayLength(x, y) {
+export function checkArrayLength(x, y) {
     if (!isAnyArray(x) || !isAnyArray(y)) {
@@ -11,0 +11,0 @@ throw new TypeError('x and y must be arrays');

lib-esm/checkArrayLength.js.map

@@ -1,1 +0,1 @@
-{"version":3,"file":"checkArrayLength.js","sourceRoot":"","sources":["../src/checkArrayLength.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,UAAU,EAAE,MAAM,cAAc,CAAC;AAC1C;;;;;GAKG;AACH,MAAM,CAAC,OAAO,UAAU,gBAAgB,CAAC,CAAc,EAAE,CAAc;IACrE,IAAI,CAAC,UAAU,CAAC,CAAC,CAAC,IAAI,CAAC,UAAU,CAAC,CAAC,CAAC,EAAE;QACpC,MAAM,IAAI,SAAS,CAAC,wBAAwB,CAAC,CAAC;KAC/C;IACD,IAAI,CAAC,CAAC,MAAM,KAAK,CAAC,CAAC,MAAM,EAAE;QACzB,MAAM,IAAI,UAAU,CAAC,0CAA0C,CAAC,CAAC;KAClE;AACH,CAAC"}
+{"version":3,"file":"checkArrayLength.js","sourceRoot":"","sources":["../src/checkArrayLength.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,UAAU,EAAE,MAAM,cAAc,CAAC;AAC1C;;;;;GAKG;AACH,MAAM,UAAU,gBAAgB,CAAC,CAAc,EAAE,CAAc;IAC7D,IAAI,CAAC,UAAU,CAAC,CAAC,CAAC,IAAI,CAAC,UAAU,CAAC,CAAC,CAAC,EAAE,CAAC;QACrC,MAAM,IAAI,SAAS,CAAC,wBAAwB,CAAC,CAAC;IAChD,CAAC;IACD,IAAI,CAAC,CAAC,MAAM,KAAK,CAAC,CAAC,MAAM,EAAE,CAAC;QAC1B,MAAM,IAAI,UAAU,CAAC,0CAA0C,CAAC,CAAC;IACnE,CAAC;AACH,CAAC"}

lib-esm/index.d.ts

@@ -1,27 +0,4 @@
-import { type NumberArray } from 'cheminfo-types';
-import checkArrayLength from './checkArrayLength';
-export { default as maybeToPrecision } from './maybeToPrecision';
-export interface RegressionScore {
-    r: number;
-    r2: number;
-    chi2: number;
-    rmsd: number;
-}
-export default class BaseRegression {
-    constructor();
-    predict(x: number): number;
-    predict(x: NumberArray): number[];
-    _predict(x: number): number;
-    train(): void;
-    toString(precision?: number): string;
-    toLaTeX(precision?: number): string;
-    /**
-     * Return the correlation coefficient of determination (r) and chi-square.
-     * @param x - explanatory variable
-     * @param y - response variable
-     * @return - Object with further statistics.
-     */
-    score(x: NumberArray, y: NumberArray): RegressionScore;
-}
-export { checkArrayLength, type NumberArray };
+export * from './BaseRegression';
+export * from './checkArrayLength';
+export * from './maybeToPrecision';
 //# sourceMappingURL=index.d.ts.map

lib-esm/index.d.ts.map

@@ -1,1 +0,1 @@
-{"version":3,"file":"index.d.ts","sourceRoot":"","sources":["../src/index.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,KAAK,WAAW,EAAE,MAAM,gBAAgB,CAAC;AAGlD,OAAO,gBAAgB,MAAM,oBAAoB,CAAC;AAElD,OAAO,EAAE,OAAO,IAAI,gBAAgB,EAAE,MAAM,oBAAoB,CAAC;AAEjE,MAAM,WAAW,eAAe;IAC9B,CAAC,EAAE,MAAM,CAAC;IACV,EAAE,EAAE,MAAM,CAAC;IACX,IAAI,EAAE,MAAM,CAAC;IACb,IAAI,EAAE,MAAM,CAAC;CACd;AACD,MAAM,CAAC,OAAO,OAAO,cAAc;;IAOjC,OAAO,CAAC,CAAC,EAAE,MAAM,GAAG,MAAM;IAC1B,OAAO,CAAC,CAAC,EAAE,WAAW,GAAG,MAAM,EAAE;IAgBjC,QAAQ,CAAC,CAAC,EAAE,MAAM,GAAG,MAAM;IAI3B,KAAK;IAKL,QAAQ,CAAC,SAAS,CAAC,EAAE,MAAM;IAK3B,OAAO,CAAC,SAAS,CAAC,EAAE,MAAM;IAI1B;;;;;OAKG;IACH,KAAK,CAAC,CAAC,EAAE,WAAW,EAAE,CAAC,EAAE,WAAW,GAAG,eAAe;CAuCvD;AAED,OAAO,EAAE,gBAAgB,EAAE,KAAK,WAAW,EAAE,CAAC"}
+{"version":3,"file":"index.d.ts","sourceRoot":"","sources":["../src/index.ts"],"names":[],"mappings":"AAAA,cAAc,kBAAkB,CAAC;AACjC,cAAc,oBAAoB,CAAC;AACnC,cAAc,oBAAoB,CAAC"}

lib-esm/index.js

@@ -1,82 +0,4 @@
-import { isAnyArray } from 'is-any-array';
-import checkArrayLength from './checkArrayLength';
-export { default as maybeToPrecision } from './maybeToPrecision';
-export default class BaseRegression {
-    constructor() {
-        if (new.target === BaseRegression) {
-            throw new Error('BaseRegression must be subclassed');
-        }
-    }
-    predict(x) {
-        if (typeof x === 'number') {
-            return this._predict(x);
-        }
-        else if (isAnyArray(x)) {
-            const y = [];
-            for (const xVal of x) {
-                y.push(this._predict(xVal));
-            }
-            return y;
-        }
-        else {
-            throw new TypeError('x must be a number or array');
-        }
-    }
-    // eslint-disable-next-line @typescript-eslint/no-unused-vars
-    _predict(x) {
-        throw new Error('_predict must be implemented');
-    }
-    train() {
-        // Do nothing for this package
-    }
-    // eslint-disable-next-line @typescript-eslint/no-unused-vars
-    toString(precision) {
-        return '';
-    }
-    // eslint-disable-next-line @typescript-eslint/no-unused-vars
-    toLaTeX(precision) {
-        return '';
-    }
-    /**
-     * Return the correlation coefficient of determination (r) and chi-square.
-     * @param x - explanatory variable
-     * @param y - response variable
-     * @return - Object with further statistics.
-     */
-    score(x, y) {
-        checkArrayLength(x, y);
-        const n = x.length;
-        const y2 = new Array(n);
-        for (let i = 0; i < n; i++) {
-            y2[i] = this._predict(x[i]);
-        }
-        let xSum = 0;
-        let ySum = 0;
-        let chi2 = 0;
-        let rmsd = 0;
-        let xSquared = 0;
-        let ySquared = 0;
-        let xY = 0;
-        for (let i = 0; i < n; i++) {
-            xSum += y2[i];
-            ySum += y[i];
-            xSquared += y2[i] * y2[i];
-            ySquared += y[i] * y[i];
-            xY += y2[i] * y[i];
-            if (y[i] !== 0) {
-                chi2 += ((y[i] - y2[i]) * (y[i] - y2[i])) / y[i];
-            }
-            rmsd += (y[i] - y2[i]) * (y[i] - y2[i]);
-        }
-        const r = (n * xY - xSum * ySum) /
-            Math.sqrt((n * xSquared - xSum * xSum) * (n * ySquared - ySum * ySum));
-        return {
-            r,
-            r2: r * r,
-            chi2,
-            rmsd: Math.sqrt(rmsd / n),
-        };
-    }
-}
-export { checkArrayLength };
+export * from './BaseRegression';
+export * from './checkArrayLength';
+export * from './maybeToPrecision';
 //# sourceMappingURL=index.js.map

lib-esm/index.js.map

@@ -1,1 +0,1 @@
-{"version":3,"file":"index.js","sourceRoot":"","sources":["../src/index.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,UAAU,EAAE,MAAM,cAAc,CAAC;AAE1C,OAAO,gBAAgB,MAAM,oBAAoB,CAAC;AAElD,OAAO,EAAE,OAAO,IAAI,gBAAgB,EAAE,MAAM,oBAAoB,CAAC;AAQjE,MAAM,CAAC,OAAO,OAAO,cAAc;IACjC;QACE,IAAI,GAAG,CAAC,MAAM,KAAK,cAAc,EAAE;YACjC,MAAM,IAAI,KAAK,CAAC,mCAAmC,CAAC,CAAC;SACtD;IACH,CAAC;IAID,OAAO,CAAC,CAAuB;QAC7B,IAAI,OAAO,CAAC,KAAK,QAAQ,EAAE;YACzB,OAAO,IAAI,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC;SACzB;aAAM,IAAI,UAAU,CAAC,CAAC,CAAC,EAAE;YACxB,MAAM,CAAC,GAAG,EAAE,CAAC;YACb,KAAK,MAAM,IAAI,IAAI,CAAC,EAAE;gBACpB,CAAC,CAAC,IAAI,CAAC,IAAI,CAAC,QAAQ,CAAC,IAAI,CAAC,CAAC,CAAC;aAC7B;YACD,OAAO,CAAC,CAAC;SACV;aAAM;YACL,MAAM,IAAI,SAAS,CAAC,6BAA6B,CAAC,CAAC;SACpD;IACH,CAAC;IAED,6DAA6D;IAC7D,QAAQ,CAAC,CAAS;QAChB,MAAM,IAAI,KAAK,CAAC,8BAA8B,CAAC,CAAC;IAClD,CAAC;IAED,KAAK;QACH,8BAA8B;IAChC,CAAC;IAED,6DAA6D;IAC7D,QAAQ,CAAC,SAAkB;QACzB,OAAO,EAAE,CAAC;IACZ,CAAC;IAED,6DAA6D;IAC7D,OAAO,CAAC,SAAkB;QACxB,OAAO,EAAE,CAAC;IACZ,CAAC;IAED;;;;;OAKG;IACH,KAAK,CAAC,CAAc,EAAE,CAAc;QAClC,gBAAgB,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;QAEvB,MAAM,CAAC,GAAG,CAAC,CAAC,MAAM,CAAC;QACnB,MAAM,EAAE,GAAG,IAAI,KAAK,CAAC,CAAC,CAAC,CAAC;QACxB,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,CAAC,EAAE,CAAC,EAAE,EAAE;YAC1B,EAAE,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;SAC7B;QAED,IAAI,IAAI,GAAG,CAAC,CAAC;QACb,IAAI,IAAI,GAAG,CAAC,CAAC;QACb,IAAI,IAAI,GAAG,CAAC,CAAC;QACb,IAAI,IAAI,GAAG,CAAC,CAAC;QACb,IAAI,QAAQ,GAAG,CAAC,CAAC;QACjB,IAAI,QAAQ,GAAG,CAAC,CAAC;QACjB,IAAI,EAAE,GAAG,CAAC,CAAC;QACX,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,CAAC,EAAE,CAAC,EAAE,EAAE;YAC1B,IAAI,IAAI,EAAE,CAAC,CAAC,CAAC,CAAC;YACd,IAAI,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC;YACb,QAAQ,IAAI,EAAE,CAAC,CAAC,CAAC,GAAG,EAAE,CAAC,CAAC,CAAC,CAAC;YAC1B,QAAQ,IAAI,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC;YACxB,EAAE,IAAI,EAAE,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC;YACnB,IAAI,CAAC,CAAC,CAAC,CAAC,KAAK,CAAC,EAAE;gBACd,IAAI,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,EAAE,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,EAAE,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC;aAClD;YACD,IAAI,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,EAAE,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,EAAE,CAAC,CAAC,CAAC,CAAC,CAAC;SACzC;QAED,MAAM,CAAC,GACL,CAAC,CAAC,GAAG,EAAE,GAAG,IAAI,GAAG,IAAI,CAAC;YACtB,IAAI,CAAC,IAAI,CAAC,CAAC,CAAC,GAAG,QAAQ,GAAG,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,CAAC,GAAG,QAAQ,GAAG,IAAI,GAAG,IAAI,CAAC,CAAC,CAAC;QAEzE,OAAO;YACL,CAAC;YACD,EAAE,EAAE,CAAC,GAAG,CAAC;YACT,IAAI;YACJ,IAAI,EAAE,IAAI,CAAC,IAAI,CAAC,IAAI,GAAG,CAAC,CAAC;SAC1B,CAAC;IACJ,CAAC;CACF;AAED,OAAO,EAAE,gBAAgB,EAAoB,CAAC"}
+{"version":3,"file":"index.js","sourceRoot":"","sources":["../src/index.ts"],"names":[],"mappings":"AAAA,cAAc,kBAAkB,CAAC;AACjC,cAAc,oBAAoB,CAAC;AACnC,cAAc,oBAAoB,CAAC"}

lib-esm/maybeToPrecision.d.ts

@@ -7,3 +7,3 @@ /**
  */
-export default function maybeToPrecision(number: number, figures?: number): string;
+export declare function maybeToPrecision(number: number, figures?: number): string;
 //# sourceMappingURL=maybeToPrecision.d.ts.map

lib-esm/maybeToPrecision.d.ts.map

@@ -1,1 +0,1 @@
-{"version":3,"file":"maybeToPrecision.d.ts","sourceRoot":"","sources":["../src/maybeToPrecision.ts"],"names":[],"mappings":"AAAA;;;;;GAKG;AACH,MAAM,CAAC,OAAO,UAAU,gBAAgB,CAAC,MAAM,EAAE,MAAM,EAAE,OAAO,CAAC,EAAE,MAAM,UAaxE"}
+{"version":3,"file":"maybeToPrecision.d.ts","sourceRoot":"","sources":["../src/maybeToPrecision.ts"],"names":[],"mappings":"AAAA;;;;;GAKG;AACH,wBAAgB,gBAAgB,CAAC,MAAM,EAAE,MAAM,EAAE,OAAO,CAAC,EAAE,MAAM,UAahE"}

lib-esm/maybeToPrecision.js

@@ -7,3 +7,3 @@ /**
  */
-export default function maybeToPrecision(number, figures) {
+export function maybeToPrecision(number, figures) {
     if (number < 0) {
@@ -10,0 +10,0 @@ number = 0 - number;

lib-esm/maybeToPrecision.js.map

@@ -1,1 +0,1 @@
-{"version":3,"file":"maybeToPrecision.js","sourceRoot":"","sources":["../src/maybeToPrecision.ts"],"names":[],"mappings":"AAAA;;;;;GAKG;AACH,MAAM,CAAC,OAAO,UAAU,gBAAgB,CAAC,MAAc,EAAE,OAAgB;IACvE,IAAI,MAAM,GAAG,CAAC,EAAE;QACd,MAAM,GAAG,CAAC,GAAG,MAAM,CAAC;QACpB,IAAI,OAAO,OAAO,KAAK,QAAQ,EAAE;YAC/B,OAAO,KAAK,MAAM,CAAC,WAAW,CAAC,OAAO,CAAC,EAAE,CAAC;SAC3C;aAAM;YACL,OAAO,KAAK,MAAM,CAAC,QAAQ,EAAE,EAAE,CAAC;SACjC;KACF;SAAM,IAAI,OAAO,OAAO,KAAK,QAAQ,EAAE;QACtC,OAAO,MAAM,CAAC,WAAW,CAAC,OAAO,CAAC,CAAC;KACpC;SAAM;QACL,OAAO,MAAM,CAAC,QAAQ,EAAE,CAAC;KAC1B;AACH,CAAC"}
+{"version":3,"file":"maybeToPrecision.js","sourceRoot":"","sources":["../src/maybeToPrecision.ts"],"names":[],"mappings":"AAAA;;;;;GAKG;AACH,MAAM,UAAU,gBAAgB,CAAC,MAAc,EAAE,OAAgB;IAC/D,IAAI,MAAM,GAAG,CAAC,EAAE,CAAC;QACf,MAAM,GAAG,CAAC,GAAG,MAAM,CAAC;QACpB,IAAI,OAAO,OAAO,KAAK,QAAQ,EAAE,CAAC;YAChC,OAAO,KAAK,MAAM,CAAC,WAAW,CAAC,OAAO,CAAC,EAAE,CAAC;QAC5C,CAAC;aAAM,CAAC;YACN,OAAO,KAAK,MAAM,CAAC,QAAQ,EAAE,EAAE,CAAC;QAClC,CAAC;IACH,CAAC;SAAM,IAAI,OAAO,OAAO,KAAK,QAAQ,EAAE,CAAC;QACvC,OAAO,MAAM,CAAC,WAAW,CAAC,OAAO,CAAC,CAAC;IACrC,CAAC;SAAM,CAAC;QACN,OAAO,MAAM,CAAC,QAAQ,EAAE,CAAC;IAC3B,CAAC;AACH,CAAC"}

lib/checkArrayLength.d.ts

@@ -8,3 +8,3 @@ import { NumberArray } from 'cheminfo-types';
  */
-export default function checkArrayLength(x: NumberArray, y: NumberArray): void;
+export declare function checkArrayLength(x: NumberArray, y: NumberArray): void;
 //# sourceMappingURL=checkArrayLength.d.ts.map

lib/checkArrayLength.d.ts.map

@@ -1,1 +0,1 @@
-{"version":3,"file":"checkArrayLength.d.ts","sourceRoot":"","sources":["../src/checkArrayLength.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,WAAW,EAAE,MAAM,gBAAgB,CAAC;AAE7C;;;;;GAKG;AACH,MAAM,CAAC,OAAO,UAAU,gBAAgB,CAAC,CAAC,EAAE,WAAW,EAAE,CAAC,EAAE,WAAW,QAOtE"}
+{"version":3,"file":"checkArrayLength.d.ts","sourceRoot":"","sources":["../src/checkArrayLength.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,WAAW,EAAE,MAAM,gBAAgB,CAAC;AAE7C;;;;;GAKG;AACH,wBAAgB,gBAAgB,CAAC,CAAC,EAAE,WAAW,EAAE,CAAC,EAAE,WAAW,QAO9D"}

lib/checkArrayLength.js

 "use strict";
 Object.defineProperty(exports, "__esModule", { value: true });
+exports.checkArrayLength = void 0;
 const is_any_array_1 = require("is-any-array");
@@ -18,3 +19,3 @@ /**
 }
-exports.default = checkArrayLength;
+exports.checkArrayLength = checkArrayLength;
 //# sourceMappingURL=checkArrayLength.js.map

lib/checkArrayLength.js.map

@@ -1,1 +0,1 @@
-{"version":3,"file":"checkArrayLength.js","sourceRoot":"","sources":["../src/checkArrayLength.ts"],"names":[],"mappings":";;AACA,+CAA0C;AAC1C;;;;;GAKG;AACH,SAAwB,gBAAgB,CAAC,CAAc,EAAE,CAAc;IACrE,IAAI,CAAC,IAAA,yBAAU,EAAC,CAAC,CAAC,IAAI,CAAC,IAAA,yBAAU,EAAC,CAAC,CAAC,EAAE;QACpC,MAAM,IAAI,SAAS,CAAC,wBAAwB,CAAC,CAAC;KAC/C;IACD,IAAI,CAAC,CAAC,MAAM,KAAK,CAAC,CAAC,MAAM,EAAE;QACzB,MAAM,IAAI,UAAU,CAAC,0CAA0C,CAAC,CAAC;KAClE;AACH,CAAC;AAPD,mCAOC"}
+{"version":3,"file":"checkArrayLength.js","sourceRoot":"","sources":["../src/checkArrayLength.ts"],"names":[],"mappings":";;;AACA,+CAA0C;AAC1C;;;;;GAKG;AACH,SAAgB,gBAAgB,CAAC,CAAc,EAAE,CAAc;IAC7D,IAAI,CAAC,IAAA,yBAAU,EAAC,CAAC,CAAC,IAAI,CAAC,IAAA,yBAAU,EAAC,CAAC,CAAC,EAAE,CAAC;QACrC,MAAM,IAAI,SAAS,CAAC,wBAAwB,CAAC,CAAC;IAChD,CAAC;IACD,IAAI,CAAC,CAAC,MAAM,KAAK,CAAC,CAAC,MAAM,EAAE,CAAC;QAC1B,MAAM,IAAI,UAAU,CAAC,0CAA0C,CAAC,CAAC;IACnE,CAAC;AACH,CAAC;AAPD,4CAOC"}

lib/index.d.ts

@@ -1,27 +0,4 @@
-import { type NumberArray } from 'cheminfo-types';
-import checkArrayLength from './checkArrayLength';
-export { default as maybeToPrecision } from './maybeToPrecision';
-export interface RegressionScore {
-    r: number;
-    r2: number;
-    chi2: number;
-    rmsd: number;
-}
-export default class BaseRegression {
-    constructor();
-    predict(x: number): number;
-    predict(x: NumberArray): number[];
-    _predict(x: number): number;
-    train(): void;
-    toString(precision?: number): string;
-    toLaTeX(precision?: number): string;
-    /**
-     * Return the correlation coefficient of determination (r) and chi-square.
-     * @param x - explanatory variable
-     * @param y - response variable
-     * @return - Object with further statistics.
-     */
-    score(x: NumberArray, y: NumberArray): RegressionScore;
-}
-export { checkArrayLength, type NumberArray };
+export * from './BaseRegression';
+export * from './checkArrayLength';
+export * from './maybeToPrecision';
 //# sourceMappingURL=index.d.ts.map

lib/index.d.ts.map

@@ -1,1 +0,1 @@
-{"version":3,"file":"index.d.ts","sourceRoot":"","sources":["../src/index.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,KAAK,WAAW,EAAE,MAAM,gBAAgB,CAAC;AAGlD,OAAO,gBAAgB,MAAM,oBAAoB,CAAC;AAElD,OAAO,EAAE,OAAO,IAAI,gBAAgB,EAAE,MAAM,oBAAoB,CAAC;AAEjE,MAAM,WAAW,eAAe;IAC9B,CAAC,EAAE,MAAM,CAAC;IACV,EAAE,EAAE,MAAM,CAAC;IACX,IAAI,EAAE,MAAM,CAAC;IACb,IAAI,EAAE,MAAM,CAAC;CACd;AACD,MAAM,CAAC,OAAO,OAAO,cAAc;;IAOjC,OAAO,CAAC,CAAC,EAAE,MAAM,GAAG,MAAM;IAC1B,OAAO,CAAC,CAAC,EAAE,WAAW,GAAG,MAAM,EAAE;IAgBjC,QAAQ,CAAC,CAAC,EAAE,MAAM,GAAG,MAAM;IAI3B,KAAK;IAKL,QAAQ,CAAC,SAAS,CAAC,EAAE,MAAM;IAK3B,OAAO,CAAC,SAAS,CAAC,EAAE,MAAM;IAI1B;;;;;OAKG;IACH,KAAK,CAAC,CAAC,EAAE,WAAW,EAAE,CAAC,EAAE,WAAW,GAAG,eAAe;CAuCvD;AAED,OAAO,EAAE,gBAAgB,EAAE,KAAK,WAAW,EAAE,CAAC"}
+{"version":3,"file":"index.d.ts","sourceRoot":"","sources":["../src/index.ts"],"names":[],"mappings":"AAAA,cAAc,kBAAkB,CAAC;AACjC,cAAc,oBAAoB,CAAC;AACnC,cAAc,oBAAoB,CAAC"}

lib/index.js

 "use strict";
-var __importDefault = (this && this.__importDefault) || function (mod) {
-    return (mod && mod.__esModule) ? mod : { "default": mod };
+var __createBinding = (this && this.__createBinding) || (Object.create ? (function(o, m, k, k2) {
+    if (k2 === undefined) k2 = k;
+    var desc = Object.getOwnPropertyDescriptor(m, k);
+    if (!desc || ("get" in desc ? !m.__esModule : desc.writable || desc.configurable)) {
+      desc = { enumerable: true, get: function() { return m[k]; } };
+    }
+    Object.defineProperty(o, k2, desc);
+}) : (function(o, m, k, k2) {
+    if (k2 === undefined) k2 = k;
+    o[k2] = m[k];
+}));
+var __exportStar = (this && this.__exportStar) || function(m, exports) {
+    for (var p in m) if (p !== "default" && !Object.prototype.hasOwnProperty.call(exports, p)) __createBinding(exports, m, p);
 };
 Object.defineProperty(exports, "__esModule", { value: true });
-exports.checkArrayLength = exports.maybeToPrecision = void 0;
-const is_any_array_1 = require("is-any-array");
-const checkArrayLength_1 = __importDefault(require("./checkArrayLength"));
-exports.checkArrayLength = checkArrayLength_1.default;
-var maybeToPrecision_1 = require("./maybeToPrecision");
-Object.defineProperty(exports, "maybeToPrecision", { enumerable: true, get: function () { return __importDefault(maybeToPrecision_1).default; } });
-class BaseRegression {
-    constructor() {
-        if (new.target === BaseRegression) {
-            throw new Error('BaseRegression must be subclassed');
-        }
-    }
-    predict(x) {
-        if (typeof x === 'number') {
-            return this._predict(x);
-        }
-        else if ((0, is_any_array_1.isAnyArray)(x)) {
-            const y = [];
-            for (const xVal of x) {
-                y.push(this._predict(xVal));
-            }
-            return y;
-        }
-        else {
-            throw new TypeError('x must be a number or array');
-        }
-    }
-    // eslint-disable-next-line @typescript-eslint/no-unused-vars
-    _predict(x) {
-        throw new Error('_predict must be implemented');
-    }
-    train() {
-        // Do nothing for this package
-    }
-    // eslint-disable-next-line @typescript-eslint/no-unused-vars
-    toString(precision) {
-        return '';
-    }
-    // eslint-disable-next-line @typescript-eslint/no-unused-vars
-    toLaTeX(precision) {
-        return '';
-    }
-    /**
-     * Return the correlation coefficient of determination (r) and chi-square.
-     * @param x - explanatory variable
-     * @param y - response variable
-     * @return - Object with further statistics.
-     */
-    score(x, y) {
-        (0, checkArrayLength_1.default)(x, y);
-        const n = x.length;
-        const y2 = new Array(n);
-        for (let i = 0; i < n; i++) {
-            y2[i] = this._predict(x[i]);
-        }
-        let xSum = 0;
-        let ySum = 0;
-        let chi2 = 0;
-        let rmsd = 0;
-        let xSquared = 0;
-        let ySquared = 0;
-        let xY = 0;
-        for (let i = 0; i < n; i++) {
-            xSum += y2[i];
-            ySum += y[i];
-            xSquared += y2[i] * y2[i];
-            ySquared += y[i] * y[i];
-            xY += y2[i] * y[i];
-            if (y[i] !== 0) {
-                chi2 += ((y[i] - y2[i]) * (y[i] - y2[i])) / y[i];
-            }
-            rmsd += (y[i] - y2[i]) * (y[i] - y2[i]);
-        }
-        const r = (n * xY - xSum * ySum) /
-            Math.sqrt((n * xSquared - xSum * xSum) * (n * ySquared - ySum * ySum));
-        return {
-            r,
-            r2: r * r,
-            chi2,
-            rmsd: Math.sqrt(rmsd / n),
-        };
-    }
-}
-exports.default = BaseRegression;
+__exportStar(require("./BaseRegression"), exports);
+__exportStar(require("./checkArrayLength"), exports);
+__exportStar(require("./maybeToPrecision"), exports);
 //# sourceMappingURL=index.js.map

lib/index.js.map

@@ -1,1 +0,1 @@
-{"version":3,"file":"index.js","sourceRoot":"","sources":["../src/index.ts"],"names":[],"mappings":";;;;;;AACA,+CAA0C;AAE1C,0EAAkD;AAmGzC,2BAnGF,0BAAgB,CAmGE;AAjGzB,uDAAiE;AAAxD,qIAAA,OAAO,OAAoB;AAQpC,MAAqB,cAAc;IACjC;QACE,IAAI,GAAG,CAAC,MAAM,KAAK,cAAc,EAAE;YACjC,MAAM,IAAI,KAAK,CAAC,mCAAmC,CAAC,CAAC;SACtD;IACH,CAAC;IAID,OAAO,CAAC,CAAuB;QAC7B,IAAI,OAAO,CAAC,KAAK,QAAQ,EAAE;YACzB,OAAO,IAAI,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC;SACzB;aAAM,IAAI,IAAA,yBAAU,EAAC,CAAC,CAAC,EAAE;YACxB,MAAM,CAAC,GAAG,EAAE,CAAC;YACb,KAAK,MAAM,IAAI,IAAI,CAAC,EAAE;gBACpB,CAAC,CAAC,IAAI,CAAC,IAAI,CAAC,QAAQ,CAAC,IAAI,CAAC,CAAC,CAAC;aAC7B;YACD,OAAO,CAAC,CAAC;SACV;aAAM;YACL,MAAM,IAAI,SAAS,CAAC,6BAA6B,CAAC,CAAC;SACpD;IACH,CAAC;IAED,6DAA6D;IAC7D,QAAQ,CAAC,CAAS;QAChB,MAAM,IAAI,KAAK,CAAC,8BAA8B,CAAC,CAAC;IAClD,CAAC;IAED,KAAK;QACH,8BAA8B;IAChC,CAAC;IAED,6DAA6D;IAC7D,QAAQ,CAAC,SAAkB;QACzB,OAAO,EAAE,CAAC;IACZ,CAAC;IAED,6DAA6D;IAC7D,OAAO,CAAC,SAAkB;QACxB,OAAO,EAAE,CAAC;IACZ,CAAC;IAED;;;;;OAKG;IACH,KAAK,CAAC,CAAc,EAAE,CAAc;QAClC,IAAA,0BAAgB,EAAC,CAAC,EAAE,CAAC,CAAC,CAAC;QAEvB,MAAM,CAAC,GAAG,CAAC,CAAC,MAAM,CAAC;QACnB,MAAM,EAAE,GAAG,IAAI,KAAK,CAAC,CAAC,CAAC,CAAC;QACxB,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,CAAC,EAAE,CAAC,EAAE,EAAE;YAC1B,EAAE,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;SAC7B;QAED,IAAI,IAAI,GAAG,CAAC,CAAC;QACb,IAAI,IAAI,GAAG,CAAC,CAAC;QACb,IAAI,IAAI,GAAG,CAAC,CAAC;QACb,IAAI,IAAI,GAAG,CAAC,CAAC;QACb,IAAI,QAAQ,GAAG,CAAC,CAAC;QACjB,IAAI,QAAQ,GAAG,CAAC,CAAC;QACjB,IAAI,EAAE,GAAG,CAAC,CAAC;QACX,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,CAAC,EAAE,CAAC,EAAE,EAAE;YAC1B,IAAI,IAAI,EAAE,CAAC,CAAC,CAAC,CAAC;YACd,IAAI,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC;YACb,QAAQ,IAAI,EAAE,CAAC,CAAC,CAAC,GAAG,EAAE,CAAC,CAAC,CAAC,CAAC;YAC1B,QAAQ,IAAI,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC;YACxB,EAAE,IAAI,EAAE,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC;YACnB,IAAI,CAAC,CAAC,CAAC,CAAC,KAAK,CAAC,EAAE;gBACd,IAAI,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,EAAE,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,EAAE,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC;aAClD;YACD,IAAI,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,EAAE,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,EAAE,CAAC,CAAC,CAAC,CAAC,CAAC;SACzC;QAED,MAAM,CAAC,GACL,CAAC,CAAC,GAAG,EAAE,GAAG,IAAI,GAAG,IAAI,CAAC;YACtB,IAAI,CAAC,IAAI,CAAC,CAAC,CAAC,GAAG,QAAQ,GAAG,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,CAAC,GAAG,QAAQ,GAAG,IAAI,GAAG,IAAI,CAAC,CAAC,CAAC;QAEzE,OAAO;YACL,CAAC;YACD,EAAE,EAAE,CAAC,GAAG,CAAC;YACT,IAAI;YACJ,IAAI,EAAE,IAAI,CAAC,IAAI,CAAC,IAAI,GAAG,CAAC,CAAC;SAC1B,CAAC;IACJ,CAAC;CACF;AAvFD,iCAuFC"}
+{"version":3,"file":"index.js","sourceRoot":"","sources":["../src/index.ts"],"names":[],"mappings":";;;;;;;;;;;;;;;;AAAA,mDAAiC;AACjC,qDAAmC;AACnC,qDAAmC"}

lib/maybeToPrecision.d.ts

@@ -7,3 +7,3 @@ /**
  */
-export default function maybeToPrecision(number: number, figures?: number): string;
+export declare function maybeToPrecision(number: number, figures?: number): string;
 //# sourceMappingURL=maybeToPrecision.d.ts.map

lib/maybeToPrecision.d.ts.map

@@ -1,1 +0,1 @@
-{"version":3,"file":"maybeToPrecision.d.ts","sourceRoot":"","sources":["../src/maybeToPrecision.ts"],"names":[],"mappings":"AAAA;;;;;GAKG;AACH,MAAM,CAAC,OAAO,UAAU,gBAAgB,CAAC,MAAM,EAAE,MAAM,EAAE,OAAO,CAAC,EAAE,MAAM,UAaxE"}
+{"version":3,"file":"maybeToPrecision.d.ts","sourceRoot":"","sources":["../src/maybeToPrecision.ts"],"names":[],"mappings":"AAAA;;;;;GAKG;AACH,wBAAgB,gBAAgB,CAAC,MAAM,EAAE,MAAM,EAAE,OAAO,CAAC,EAAE,MAAM,UAahE"}

lib/maybeToPrecision.js

 "use strict";
 Object.defineProperty(exports, "__esModule", { value: true });
+exports.maybeToPrecision = void 0;
 /**
@@ -26,3 +27,3 @@ * Cast `number` to string. Optionally `digits` specifies significant figures.
 }
-exports.default = maybeToPrecision;
+exports.maybeToPrecision = maybeToPrecision;
 //# sourceMappingURL=maybeToPrecision.js.map

lib/maybeToPrecision.js.map

@@ -1,1 +0,1 @@
-{"version":3,"file":"maybeToPrecision.js","sourceRoot":"","sources":["../src/maybeToPrecision.ts"],"names":[],"mappings":";;AAAA;;;;;GAKG;AACH,SAAwB,gBAAgB,CAAC,MAAc,EAAE,OAAgB;IACvE,IAAI,MAAM,GAAG,CAAC,EAAE;QACd,MAAM,GAAG,CAAC,GAAG,MAAM,CAAC;QACpB,IAAI,OAAO,OAAO,KAAK,QAAQ,EAAE;YAC/B,OAAO,KAAK,MAAM,CAAC,WAAW,CAAC,OAAO,CAAC,EAAE,CAAC;SAC3C;aAAM;YACL,OAAO,KAAK,MAAM,CAAC,QAAQ,EAAE,EAAE,CAAC;SACjC;KACF;SAAM,IAAI,OAAO,OAAO,KAAK,QAAQ,EAAE;QACtC,OAAO,MAAM,CAAC,WAAW,CAAC,OAAO,CAAC,CAAC;KACpC;SAAM;QACL,OAAO,MAAM,CAAC,QAAQ,EAAE,CAAC;KAC1B;AACH,CAAC;AAbD,mCAaC"}
+{"version":3,"file":"maybeToPrecision.js","sourceRoot":"","sources":["../src/maybeToPrecision.ts"],"names":[],"mappings":";;;AAAA;;;;;GAKG;AACH,SAAgB,gBAAgB,CAAC,MAAc,EAAE,OAAgB;IAC/D,IAAI,MAAM,GAAG,CAAC,EAAE,CAAC;QACf,MAAM,GAAG,CAAC,GAAG,MAAM,CAAC;QACpB,IAAI,OAAO,OAAO,KAAK,QAAQ,EAAE,CAAC;YAChC,OAAO,KAAK,MAAM,CAAC,WAAW,CAAC,OAAO,CAAC,EAAE,CAAC;QAC5C,CAAC;aAAM,CAAC;YACN,OAAO,KAAK,MAAM,CAAC,QAAQ,EAAE,EAAE,CAAC;QAClC,CAAC;IACH,CAAC;SAAM,IAAI,OAAO,OAAO,KAAK,QAAQ,EAAE,CAAC;QACvC,OAAO,MAAM,CAAC,WAAW,CAAC,OAAO,CAAC,CAAC;IACrC,CAAC;SAAM,CAAC;QACN,OAAO,MAAM,CAAC,QAAQ,EAAE,CAAC;IAC3B,CAAC;AACH,CAAC;AAbD,4CAaC"}

package.json

 {
   "name": "ml-regression-base",
-  "version": "3.0.0",
+  "version": "4.0.0",
   "description": "Base class for regression modules",
@@ -40,14 +40,14 @@ "main": "./lib/index.js",
   "dependencies": {
-    "cheminfo-types": "^1.7.2",
+    "cheminfo-types": "^1.7.3",
     "is-any-array": "^2.0.1"
   },
   "devDependencies": {
-    "@vitest/coverage-v8": "^0.34.1",
+    "@vitest/coverage-v8": "^1.6.0",
     "eslint": "^8.46.0",
-    "eslint-config-cheminfo-typescript": "^12.0.4",
-    "prettier": "^3.0.1",
-    "rimraf": "^5.0.1",
-    "typescript": "^5.1.6",
-    "vitest": "^0.34.1"
+    "eslint-config-cheminfo-typescript": "^12.4.0",
+    "prettier": "^3.2.5",
+    "rimraf": "^5.0.7",
+    "typescript": "^5.4.5",
+    "vitest": "^1.6.0"
   }
 }

src/__tests__/checkArrayLength.test.ts

 import { expect, it, describe } from 'vitest';
 
-import checkArrayLength from '../checkArrayLength';
+import { checkArrayLength } from '..';
 
@@ -5,0 +5,0 @@ describe('checkArrayLength', () => {

src/__tests__/maybeToPrecision.test.ts

 import { expect, it, describe } from 'vitest';
 
-import maybeToPrecision from '../maybeToPrecision';
+import { maybeToPrecision } from '..';
 
@@ -5,0 +5,0 @@ describe('maybeToPrecision', () => {

src/checkArrayLength.ts

@@ -9,3 +9,3 @@ import { NumberArray } from 'cheminfo-types';
  */
-export default function checkArrayLength(x: NumberArray, y: NumberArray) {
+export function checkArrayLength(x: NumberArray, y: NumberArray) {
   if (!isAnyArray(x) || !isAnyArray(y)) {
@@ -12,0 +12,0 @@ throw new TypeError('x and y must be arrays');

src/index.ts

@@ -1,103 +0,3 @@
-import { type NumberArray } from 'cheminfo-types';
-import { isAnyArray } from 'is-any-array';
-
-import checkArrayLength from './checkArrayLength';
-
-export { default as maybeToPrecision } from './maybeToPrecision';
-
-export interface RegressionScore {
-  r: number;
-  r2: number;
-  chi2: number;
-  rmsd: number;
-}
-export default class BaseRegression {
-  constructor() {
-    if (new.target === BaseRegression) {
-      throw new Error('BaseRegression must be subclassed');
-    }
-  }
-
-  predict(x: number): number;
-  predict(x: NumberArray): number[];
-  predict(x: number | NumberArray) {
-    if (typeof x === 'number') {
-      return this._predict(x);
-    } else if (isAnyArray(x)) {
-      const y = [];
-      for (const xVal of x) {
-        y.push(this._predict(xVal));
-      }
-      return y;
-    } else {
-      throw new TypeError('x must be a number or array');
-    }
-  }
-
-  // eslint-disable-next-line @typescript-eslint/no-unused-vars
-  _predict(x: number): number {
-    throw new Error('_predict must be implemented');
-  }
-
-  train() {
-    // Do nothing for this package
-  }
-
-  // eslint-disable-next-line @typescript-eslint/no-unused-vars
-  toString(precision?: number) {
-    return '';
-  }
-
-  // eslint-disable-next-line @typescript-eslint/no-unused-vars
-  toLaTeX(precision?: number) {
-    return '';
-  }
-
-  /**
-   * Return the correlation coefficient of determination (r) and chi-square.
-   * @param x - explanatory variable
-   * @param y - response variable
-   * @return - Object with further statistics.
-   */
-  score(x: NumberArray, y: NumberArray): RegressionScore {
-    checkArrayLength(x, y);
-
-    const n = x.length;
-    const y2 = new Array(n);
-    for (let i = 0; i < n; i++) {
-      y2[i] = this._predict(x[i]);
-    }
-
-    let xSum = 0;
-    let ySum = 0;
-    let chi2 = 0;
-    let rmsd = 0;
-    let xSquared = 0;
-    let ySquared = 0;
-    let xY = 0;
-    for (let i = 0; i < n; i++) {
-      xSum += y2[i];
-      ySum += y[i];
-      xSquared += y2[i] * y2[i];
-      ySquared += y[i] * y[i];
-      xY += y2[i] * y[i];
-      if (y[i] !== 0) {
-        chi2 += ((y[i] - y2[i]) * (y[i] - y2[i])) / y[i];
-      }
-      rmsd += (y[i] - y2[i]) * (y[i] - y2[i]);
-    }
-
-    const r =
-      (n * xY - xSum * ySum) /
-      Math.sqrt((n * xSquared - xSum * xSum) * (n * ySquared - ySum * ySum));
-
-    return {
-      r,
-      r2: r * r,
-      chi2,
-      rmsd: Math.sqrt(rmsd / n),
-    };
-  }
-}
-
-export { checkArrayLength, type NumberArray };
+export * from './BaseRegression';
+export * from './checkArrayLength';
+export * from './maybeToPrecision';

src/maybeToPrecision.ts

@@ -7,3 +7,3 @@ /**
  */
-export default function maybeToPrecision(number: number, figures?: number) {
+export function maybeToPrecision(number: number, figures?: number) {
   if (number < 0) {
@@ -10,0 +10,0 @@ number = 0 - number;

src/__tests__/test.test.ts

-import { expect, it, describe } from 'vitest';
-
-import BaseRegression from '..';
-
-class NoPredict extends BaseRegression {}
-class Basic extends BaseRegression {
-  factor: number;
-  constructor(factor: number) {
-    super();
-    this.factor = factor;
-  }
-  _predict(x: number) {
-    return x * this.factor;
-  }
-}
-
-describe('base regression', () => {
-  it('should not be directly constructable', () => {
-    expect(() => {
-      new BaseRegression();
-    }).toThrow(/BaseRegression must be subclassed/);
-  });
-
-  it('should throw if _predict is not implemented', () => {
-    const reg = new NoPredict();
-    expect(() => {
-      reg.predict(0);
-    }).toThrow(/_predict must be implemented/);
-  });
-
-  it('should do a basic prediction', () => {
-    const basic = new Basic(2);
-    expect(basic.predict(1)).toBe(2);
-    expect(basic.predict(2)).toBe(4);
-    expect(basic.predict([2, 3])).toStrictEqual([4, 6]);
-  });
-
-  it('should throw on invalid value', () => {
-    const basic = new Basic(2);
-    expect(() => {
-      // @ts-expect-error testing invalid input
-      basic.predict();
-    }).toThrow(/must be a number or array/);
-  });
-
-  it('should implement dummy predictor functions', () => {
-    const basic = new Basic(2);
-    basic.train(); // should not throw
-    expect(basic.toString()).toBe('');
-    expect(basic.toLaTeX()).toBe('');
-  });
-
-  it('should implement a scoring function', () => {
-    const basic = new Basic(2);
-    expect(basic.score([1, 2], [2, 4])).toStrictEqual({
-      r: 1,
-      r2: 1,
-      chi2: 0,
-      rmsd: 0,
-    });
-    expect(basic.score([1, 2], [2, 4.1]).rmsd).toBe(0.0707106781186545);
-
-    expect(basic.score([1, 2], [0.5, 2])).toStrictEqual({
-      r: 1,
-      r2: 1,
-      chi2: 6.5,
-      rmsd: 1.7677669529663689,
-    });
-
-    expect(basic.score([1, 2], [0, 1])).toStrictEqual({
-      r: 1,
-      r2: 1,
-      chi2: 9,
-      rmsd: 2.5495097567963922,
-    });
-  });
-
-  it('should throw error if inputs are not arrays or has different length', () => {
-    const basic = new Basic(2);
-    expect(() => {
-      // @ts-expect-error testing invalid input
-      basic.score(1, 2);
-    }).toThrow('x and y must be arrays');
-
-    expect(() => {
-      basic.score([1, 2], [2]);
-    }).toThrow('x and y arrays must have the same length');
-  });
-});

New alerts

Major refactor

Supply chain risk

Package has recently undergone a major refactor. It may be unstable or indicate significant internal changes. Use caution when updating to versions that include significant changes.

Found 1 instance in 1 package

Fixed alerts

Major refactor

Supply chain risk

Package has recently undergone a major refactor. It may be unstable or indicate significant internal changes. Use caution when updating to versions that include significant changes.

Found 1 instance in 1 package

Improved metrics

Total package byte prevSize

34717

3.37%

Number of package files

42

27.27%

Lines of code

614

3.02%

Dependency changes

• Updated

  cheminfo-types@^1.7.3