openchemlib-utils - npm Package Compare versions

Comparing version 1.9.0 to 1.10.0

lib/index.js

@@ -1226,2 +1226,26 @@ 'use strict';
 
+/**
+ * Calculates the path between 2 atoms
+ * @param {OCL.Molecule} molecule
+ * @param {number} from - index of the first atom
+ * @param {number} to - index of the end atom
+ * @param {number} maxLength - maximal length of the path
+ */
+function getPathAndTorsion(molecule, from, to, maxLength) {
+  let originalAtoms = []; // path before renumbering
+  molecule.getPath(originalAtoms, from, to, maxLength + 1);
+  let torsion;
+  if (originalAtoms.length === 4) {
+    torsion = molecule.calculateTorsion(originalAtoms);
+  }
+
+  return {
+    atoms: originalAtoms,
+    from,
+    to,
+    torsion,
+    length: originalAtoms.length - 1,
+  };
+}
+
 let fragment;
@@ -1233,6 +1257,7 @@
  * @param {object} [options={}]
- * @param {string} [opions.fromLabel='H']
- * @param {string} [opions.toLabel='H']
- * @param {string} [opions.minLength=1]
- * @param {string} [opions.maxLength=4]
+ * @param {string} [options.fromLabel='H']
+ * @param {string} [options.toLabel='H']
+ * @param {number} [options.minLength=1]
+ * @param {number} [options.maxLength=4]
+ * @param {boolean} [options.withHOSES=false]
 
@@ -1246,2 +1271,3 @@ */
     maxLength = 4,
+    withHOSES = false,
   } = options;
@@ -1273,11 +1299,11 @@
             if (pathLength >= minLength && pathLength <= maxLength) {
-              atomsInfo[from].paths.push(
-                getHoseCodesForPath(
-                  molecule,
-                  from,
-                  to,
-                  pathLength,
-                  atomsInfo[to].oclID,
-                ),
-              );
+              if (withHOSES) {
+                atomsInfo[from].paths.push(
+                  getHoseCodesForPath(molecule, from, to, pathLength),
+                );
+              } else {
+                atomsInfo[from].paths.push(
+                  getPathAndTorsion(molecule, from, to, pathLength),
+                );
+              }
             }
@@ -2013,2 +2039,3 @@ }
 exports.getMF = getMF;
+exports.getPathAndTorsion = getPathAndTorsion;
 exports.getPathsInfo = getPathsInfo;
@@ -2015,0 +2042,0 @@ exports.getShortestPaths = getShortestPaths;

package.json

 {
   "name": "openchemlib-utils",
-  "version": "1.9.0",
+  "version": "1.10.0",
   "description": "Various utilities that extends openchemlib-js like HOSE codes or diastereotopic IDs",
@@ -50,2 +50,3 @@ "main": "lib/index.js",
     "jest": "^27.5.0",
+    "jest-matcher-deep-close-to": "^3.0.2",
     "openchemlib": "7.4.0",
@@ -52,0 +53,0 @@ "prettier": "^2.5.1",

src/index.js

@@ -27,2 +27,3 @@ export * from './diastereotopic/addDiastereotopicMissingChirality';
 export * from './path/getPathsInfo';
+export * from './path/getPathAndTorsion';
 export * from './path/getShortestPaths';
@@ -29,0 +30,0 @@

src/path/getPathsInfo.js

@@ -5,2 +5,4 @@ import { getHoseCodesForPath } from '../hose/getHoseCodesForPath';
 
+import { getPathAndTorsion } from './getPathAndTorsion.js';
+
 let fragment;
@@ -12,6 +14,7 @@
  * @param {object} [options={}]
- * @param {string} [opions.fromLabel='H']
- * @param {string} [opions.toLabel='H']
- * @param {string} [opions.minLength=1]
- * @param {string} [opions.maxLength=4]
+ * @param {string} [options.fromLabel='H']
+ * @param {string} [options.toLabel='H']
+ * @param {number} [options.minLength=1]
+ * @param {number} [options.maxLength=4]
+ * @param {boolean} [options.withHOSES=false]
 
@@ -25,2 +28,3 @@ */
     maxLength = 4,
+    withHOSES = false,
   } = options;
@@ -52,11 +56,11 @@
             if (pathLength >= minLength && pathLength <= maxLength) {
-              atomsInfo[from].paths.push(
-                getHoseCodesForPath(
-                  molecule,
-                  from,
-                  to,
-                  pathLength,
-                  atomsInfo[to].oclID,
-                ),
-              );
+              if (withHOSES) {
+                atomsInfo[from].paths.push(
+                  getHoseCodesForPath(molecule, from, to, pathLength),
+                );
+              } else {
+                atomsInfo[from].paths.push(
+                  getPathAndTorsion(molecule, from, to, pathLength),
+                );
+              }
             }
@@ -63,0 +67,0 @@ }

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Improved metrics

Total package byte prevSize

135888

increased by1.32%

Number of package files

49

increased by2.08%

Lines of code

3866

increased by1.34%

Worsened metrics

Dev dependency count

12

increased by9.09%

No dependency changes