openchemlib-utils - npm Package Compare versions

Comparing version 5.19.0 to 5.19.1

lib-esm/path/getAllAtomsPaths.d.ts

@@ -11,3 +11,3 @@ import { Molecule } from 'openchemlib';
     path: number[];
-    distance: number;
+    pathLength: number;
 }
@@ -14,0 +14,0 @@ /**

lib-esm/path/getAllAtomsPaths.js

@@ -16,3 +16,3 @@ /**
         let atomPaths = [];
-        atomPaths.push({ path: [i], distance: 0 });
+        atomPaths.push({ path: [i], pathLength: 0 });
         oneAtomPaths.push(atomPaths);
@@ -32,3 +32,3 @@ let nextIndexes = [0];
                 const previousPath = oneAtomPaths[sphere - 1][index].path;
-                for (let conn = 0; conn < molecule.getConnAtoms(atom); conn++) {
+                for (let conn = 0; conn < molecule.getAllConnAtoms(atom); conn++) {
                     const connectedAtom = molecule.getConnAtom(atom, conn);
@@ -41,3 +41,3 @@ if (previousPath.includes(connectedAtom))
                         path: [...previousPath, connectedAtom],
-                        distance: sphere,
+                        pathLength: sphere,
                     });
@@ -44,0 +44,0 @@ }

lib-esm/topic/TopicMolecule.d.ts

@@ -16,3 +16,3 @@ import type { Molecule } from 'openchemlib';
 interface GetAtomPathOptions {
-    distance?: number;
+    pathLength?: number;
 }
@@ -19,0 +19,0 @@ interface GetHoseFragmentOptions {

lib-esm/topic/TopicMolecule.js

@@ -97,9 +97,9 @@ import { getAllAtomsPaths } from '../path/getAllAtomsPaths.js';
     getAtomPaths(atom1, atom2, options = {}) {
-        const { distance } = options;
-        if (distance !== undefined && distance > this.options.maxPathLength) {
+        const { pathLength } = options;
+        if (pathLength !== undefined && pathLength > this.options.maxPathLength) {
             throw new Error('The distance is too long, you should increase the maxPathLength when instanciating the TopicMolecule');
         }
         const atomPaths = this.atomsPaths[atom1];
-        const minDistance = distance || 0;
-        const maxDistance = distance || this.options.maxPathLength;
+        const minDistance = pathLength || 0;
+        const maxDistance = pathLength || this.options.maxPathLength;
         const paths = [];
@@ -106,0 +106,0 @@ for (let i = minDistance; i <= maxDistance; i++) {

lib/path/getAllAtomsPaths.d.ts

@@ -11,3 +11,3 @@ import { Molecule } from 'openchemlib';
     path: number[];
-    distance: number;
+    pathLength: number;
 }
@@ -14,0 +14,0 @@ /**

lib/path/getAllAtomsPaths.js

@@ -19,3 +19,3 @@ "use strict";
         let atomPaths = [];
-        atomPaths.push({ path: [i], distance: 0 });
+        atomPaths.push({ path: [i], pathLength: 0 });
         oneAtomPaths.push(atomPaths);
@@ -35,3 +35,3 @@ let nextIndexes = [0];
                 const previousPath = oneAtomPaths[sphere - 1][index].path;
-                for (let conn = 0; conn < molecule.getConnAtoms(atom); conn++) {
+                for (let conn = 0; conn < molecule.getAllConnAtoms(atom); conn++) {
                     const connectedAtom = molecule.getConnAtom(atom, conn);
@@ -44,3 +44,3 @@ if (previousPath.includes(connectedAtom))
                         path: [...previousPath, connectedAtom],
-                        distance: sphere,
+                        pathLength: sphere,
                     });
@@ -47,0 +47,0 @@ }

lib/topic/TopicMolecule.d.ts

@@ -16,3 +16,3 @@ import type { Molecule } from 'openchemlib';
 interface GetAtomPathOptions {
-    distance?: number;
+    pathLength?: number;
 }
@@ -19,0 +19,0 @@ interface GetHoseFragmentOptions {

lib/topic/TopicMolecule.js

@@ -100,9 +100,9 @@ "use strict";
     getAtomPaths(atom1, atom2, options = {}) {
-        const { distance } = options;
-        if (distance !== undefined && distance > this.options.maxPathLength) {
+        const { pathLength } = options;
+        if (pathLength !== undefined && pathLength > this.options.maxPathLength) {
             throw new Error('The distance is too long, you should increase the maxPathLength when instanciating the TopicMolecule');
         }
         const atomPaths = this.atomsPaths[atom1];
-        const minDistance = distance || 0;
-        const maxDistance = distance || this.options.maxPathLength;
+        const minDistance = pathLength || 0;
+        const maxDistance = pathLength || this.options.maxPathLength;
         const paths = [];
@@ -109,0 +109,0 @@ for (let i = minDistance; i <= maxDistance; i++) {

package.json

 {
   "name": "openchemlib-utils",
-  "version": "5.19.0",
+  "version": "5.19.1",
   "description": "Various utilities that extends openchemlib-js like HOSE codes or diastereotopic IDs",
@@ -5,0 +5,0 @@ "main": "./lib/index.js",

src/path/getAllAtomsPaths.ts

@@ -13,3 +13,3 @@ import { Molecule } from 'openchemlib';
   path: number[];
-  distance: number;
+  pathLength: number;
 }
@@ -36,3 +36,3 @@
     let atomPaths: AtomPath[] = [];
-    atomPaths.push({ path: [i], distance: 0 });
+    atomPaths.push({ path: [i], pathLength: 0 });
     oneAtomPaths.push(atomPaths);
@@ -56,3 +56,3 @@
         const previousPath = oneAtomPaths[sphere - 1][index].path;
-        for (let conn = 0; conn < molecule.getConnAtoms(atom); conn++) {
+        for (let conn = 0; conn < molecule.getAllConnAtoms(atom); conn++) {
           const connectedAtom = molecule.getConnAtom(atom, conn);
@@ -64,3 +64,3 @@ if (previousPath.includes(connectedAtom)) continue;
             path: [...previousPath, connectedAtom],
-            distance: sphere,
+            pathLength: sphere,
           });
@@ -67,0 +67,0 @@ }

src/topic/TopicMolecule.ts

@@ -40,3 +40,3 @@ import type { Molecule } from 'openchemlib';
    */
-  distance?: number;
+  pathLength?: number;
 }
@@ -177,4 +177,4 @@
   getAtomPaths(atom1: number, atom2: number, options: GetAtomPathOptions = {}) {
-    const { distance } = options;
-    if (distance !== undefined && distance > this.options.maxPathLength) {
+    const { pathLength } = options;
+    if (pathLength !== undefined && pathLength > this.options.maxPathLength) {
       throw new Error(
@@ -185,4 +185,4 @@ 'The distance is too long, you should increase the maxPathLength when instanciating the TopicMolecule',
     const atomPaths = this.atomsPaths[atom1];
-    const minDistance = distance || 0;
-    const maxDistance = distance || this.options.maxPathLength;
+    const minDistance = pathLength || 0;
+    const maxDistance = pathLength || this.options.maxPathLength;
     const paths = [];
@@ -189,0 +189,0 @@ for (let i = minDistance; i <= maxDistance; i++) {

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