openchemlib-utils - npm Package Compare versions

Comparing version 1.3.0 to 1.4.0

CHANGELOG.md

 # Changelog
 
+## [1.4.0](https://www.github.com/cheminfo/openchemlib-utils/compare/v1.3.0...v1.4.0) (2021-08-03)
+
+
+### Features
+
+* appendSmiles text file for Molecules DB ([62365c6](https://www.github.com/cheminfo/openchemlib-utils/commit/62365c6845331e8e4356178e3443163956efaa48))
+
 ## [1.3.0](https://www.github.com/cheminfo/openchemlib-utils/compare/v1.2.0...v1.3.0) (2021-07-29)
@@ -4,0 +11,0 @@

lib/index.js

@@ -1147,2 +1147,25 @@ 'use strict';
 
+async function appendSmilesList(
+  moleculesDB,
+  text,
+  options = {},
+) {
+  const { onStep } = options;
+  text = ensureString.ensureString(text);
+  if (typeof text !== 'string') {
+    throw new TypeError('text must be a string');
+  }
+  const smilesArray = text
+    .split(/\r?\n/)
+    .map((line) => line.trim())
+    .filter((line) => line);
+  for (let i = 0; i < smilesArray.length; i++) {
+    const oneSmiles = smilesArray[i];
+    moleculesDB.pushEntry(moleculesDB.OCL.Molecule.fromSmiles(oneSmiles));
+    if (onStep) {
+      await onStep(i + 1, smilesArray.length);
+    }
+  }
+}
+
 function pushEntry(
@@ -1433,2 +1456,17 @@ moleculesDB,
   /**
+   * Append a SDF to the current database
+   * @param {text|ArrayBuffer} smiles - text file containing a list of smiles
+   * @param {object} [options={}]
+   * @param {function} [options.onStep] call back to execute after each molecule
+   * @returns {DB}
+   */
+
+  appendSmilesList(text, options) {
+    return appendSmilesList(this, text, {
+      computeProperties: this.computeProperties,
+      ...options,
+    });
+  }
+
+  /**
    * Add a molecule to the current database
@@ -1435,0 +1473,0 @@ * @param {OCL.Molecule} molecule

package.json

 {
   "name": "openchemlib-utils",
-  "version": "1.3.0",
+  "version": "1.4.0",
   "description": "",
@@ -44,3 +44,3 @@ "main": "lib/index.js",
     "cheminfo-build": "^1.1.11",
-    "eslint": "^7.31.0",
+    "eslint": "^7.32.0",
     "eslint-config-cheminfo": "^5.2.4",
@@ -51,3 +51,3 @@ "esm": "^3.2.25",
     "prettier": "^2.3.2",
-    "rollup": "^2.55.0"
+    "rollup": "^2.55.1"
   },
@@ -54,0 +54,0 @@ "dependencies": {

src/db/MoleculesDB.js

 import appendCSV from './utils/appendCSV';
 import appendSDF from './utils/appendSDF';
+import appendSmilesList from './utils/appendSmilesList';
 import pushEntry from './utils/pushEntry';
@@ -64,2 +65,17 @@ import pushMoleculeInfo from './utils/pushMoleculeInfo';
   /**
+   * Append a SDF to the current database
+   * @param {text|ArrayBuffer} smiles - text file containing a list of smiles
+   * @param {object} [options={}]
+   * @param {function} [options.onStep] call back to execute after each molecule
+   * @returns {DB}
+   */
+
+  appendSmilesList(text, options) {
+    return appendSmilesList(this, text, {
+      computeProperties: this.computeProperties,
+      ...options,
+    });
+  }
+
+  /**
    * Add a molecule to the current database
@@ -66,0 +82,0 @@ * @param {OCL.Molecule} molecule

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Improved metrics

Total package byte prevSize

116207

increased by2.1%

Number of package files

42

increased by2.44%

Lines of code

3132

increased by2.35%

No dependency changes