openchemlib-utils - npm Package Compare versions

Comparing version 1.4.0 to 1.5.0

CHANGELOG.md

 # Changelog
 
+## [1.5.0](https://www.github.com/cheminfo/openchemlib-utils/compare/v1.4.0...v1.5.0) (2021-08-04)
+
+
+### Features
+
+* add appendColor in MoleculesDB ([bde1b8f](https://www.github.com/cheminfo/openchemlib-utils/commit/bde1b8faccf6c047807c1e27da824475e1653983))
+
 ## [1.4.0](https://www.github.com/cheminfo/openchemlib-utils/compare/v1.3.0...v1.4.0) (2021-08-03)
@@ -4,0 +11,0 @@

lib/index.js

@@ -1127,2 +1127,78 @@ 'use strict';
 
+function appendColor(moleculesDB, options = {}) {
+  const {
+    dataLabel,
+    propertyLabel,
+    minValue,
+    maxValue,
+    minHue = 0,
+    maxHue = 360,
+    saturation = 65,
+    lightness = 65,
+    colorLabel = 'color',
+  } = options;
+
+  const db = moleculesDB.getDB();
+  let values;
+  if (dataLabel) {
+    values = db
+      .map((result) =>
+        result.data.map((datum) => ({ value: datum[dataLabel], data: datum })),
+      )
+      .flat();
+  } else if (propertyLabel) {
+    values = db
+      .map((result) =>
+        result.data.map((datum) => ({
+          value: result.properties[propertyLabel],
+          data: datum,
+        })),
+      )
+      .flat();
+  } else {
+    values = db
+      .map((result) =>
+        result.data.map((datum) => ({ value: undefined, data: datum })),
+      )
+      .flat();
+  }
+
+  if (minValue !== undefined) {
+    values = values.forEach((value) => {
+      if (value.value !== undefined && value.value < minValue) {
+        value.value = minValue;
+      }
+    });
+  }
+
+  if (maxValue !== undefined) {
+    values = values.forEach((value) => {
+      if (value.value !== undefined && value.value > maxValue) {
+        value.value = maxValue;
+      }
+    });
+  }
+
+  const definedValues = values.filter((value) => value.value !== undefined);
+  const min = Math.min(...definedValues.map((value) => value.value));
+  const max = Math.max(...definedValues.map((value) => value.value));
+
+  for (let value of values) {
+    if (value.value !== undefined) {
+      value.data[colorLabel] =
+        `hsl(${
+        Math.floor(
+          ((value.value - min) / (max - min)) * (maxHue - minHue) + minHue,
+        )
+        },${
+        saturation
+        }%,${
+        lightness
+        }%)`;
+    } else {
+      value.data.color = 'black';
+    }
+  }
+}
+
 async function appendSDF(moleculesDB, sdf, options = {}) {
@@ -1514,2 +1590,19 @@ const { onStep } = options;
   }
+
+  /**
+   * Append the property `data.color` to each entry based on a data or property label
+   * {object} [options={}]
+   * {string} [options.dataLabel] name of the property from `data` to use
+   * {string} [options.propertyLabel] name of the property from `properties` to use
+   * {number} [options.colorLabel='color'] name of the property to add in data that will contain the color
+   * {number} [options.minValue]
+   * {number} [options.maxValue]
+   * {number} [options.minHue=0]
+   * {number} [options.maxHue=360]
+   * {number} [options.saturation=65] percent of color saturation
+   * {number} [options.lightness=65] percent of color lightness
+   */
+  appendColor(options) {
+    appendColor(this, options);
+  }
 }
@@ -1516,0 +1609,0 @@

package.json

 {
   "name": "openchemlib-utils",
-  "version": "1.4.0",
+  "version": "1.5.0",
   "description": "",
@@ -5,0 +5,0 @@ "main": "lib/index.js",

src/db/MoleculesDB.js

 import appendCSV from './utils/appendCSV';
+import appendColor from './utils/appendColor';
 import appendSDF from './utils/appendSDF';
@@ -123,2 +124,19 @@ import appendSmilesList from './utils/appendSmilesList';
   }
+
+  /**
+   * Append the property `data.color` to each entry based on a data or property label
+   * {object} [options={}]
+   * {string} [options.dataLabel] name of the property from `data` to use
+   * {string} [options.propertyLabel] name of the property from `properties` to use
+   * {number} [options.colorLabel='color'] name of the property to add in data that will contain the color
+   * {number} [options.minValue]
+   * {number} [options.maxValue]
+   * {number} [options.minHue=0]
+   * {number} [options.maxHue=360]
+   * {number} [options.saturation=65] percent of color saturation
+   * {number} [options.lightness=65] percent of color lightness
+   */
+  appendColor(options) {
+    appendColor(this, options);
+  }
 }

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Improved metrics

Total package byte prevSize

121508

increased by4.56%

Number of package files

43

increased by2.38%

Lines of code

3305

increased by5.52%

No dependency changes