openchemlib-utils - npm Package Compare versions

Comparing version 0.6.1 to 0.7.0

CHANGELOG.md

 # Changelog
 
+## [0.7.0](https://www.github.com/cheminfo/openchemlib-utils/compare/v0.6.1...v0.7.0) (2021-03-01)
+
+
+### Features
+
+* allow to initOCL with keepExisting option ([6f9049a](https://www.github.com/cheminfo/openchemlib-utils/commit/6f9049aaad5416d4beeb117eafe680108d67d2ec))
+
 ### [0.6.1](https://www.github.com/cheminfo/openchemlib-utils/compare/v0.6.0...v0.6.1) (2021-01-17)
@@ -4,0 +11,0 @@

lib/index.js

@@ -22,4 +22,11 @@ 'use strict';
 }
-
-function initOCL(newOCL) {
+/**
+ *
+ * @param {OCL} newOCL
+ * @param {object} [options={}]
+ * @param {boolean} [options.keepExisting=false] Will keep current OCL if we initialize more than once
+ */
+function initOCL(newOCL, options = {}) {
+  const { keepExisting = false } = options;
+  if (OCL && keepExisting) return;
   if (OCL && OCL !== newOCL) {
@@ -866,3 +873,3 @@ throw new Error('OCL-utils was already initialized with a different OCL');
 
-let fragment;
+let fragment$1;
 
@@ -915,3 +922,3 @@ /**
 
-  if (!fragment) fragment = new OCL.Molecule(0, 0);
+  if (!fragment$1) fragment$1 = new OCL.Molecule(0, 0);
 
@@ -950,5 +957,5 @@ let atoms = [];
 
-    molecule.copyMoleculeByAtoms(fragment, atomMask, true, atomMap);
-    makeRacemic(fragment);
-    let oclID = fragment.getCanonizedIDCode(
+    molecule.copyMoleculeByAtoms(fragment$1, atomMask, true, atomMap);
+    makeRacemic(fragment$1);
+    let oclID = fragment$1.getCanonizedIDCode(
       OCL.Molecule.CANONIZER_ENCODE_ATOM_CUSTOM_LABELS,
@@ -973,3 +980,3 @@ );
 
-let fragment$1;
+let fragment;
 
@@ -996,4 +1003,4 @@ /**
 
-  if (!fragment$1) {
-    fragment$1 = new OCL.Molecule(0, 0);
+  if (!fragment) {
+    fragment = new OCL.Molecule(0, 0);
   }
@@ -1000,0 +1007,0 @@

package.json

 {
   "name": "openchemlib-utils",
-  "version": "0.6.1",
+  "version": "0.7.0",
   "description": "",
@@ -5,0 +5,0 @@ "main": "lib/index.js",

src/OCL.js

@@ -9,4 +9,11 @@ let OCL;
 }
-
-export function initOCL(newOCL) {
+/**
+ *
+ * @param {OCL} newOCL
+ * @param {object} [options={}]
+ * @param {boolean} [options.keepExisting=false] Will keep current OCL if we initialize more than once
+ */
+export function initOCL(newOCL, options = {}) {
+  const { keepExisting = false } = options;
+  if (OCL && keepExisting) return;
   if (OCL && OCL !== newOCL) {
@@ -13,0 +20,0 @@ throw new Error('OCL-utils was already initialized with a different OCL');

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Improved metrics

Total package byte prevSize

79298

increased by1.02%

Lines of code

2117

increased by0.76%

No dependency changes