openchemlib-utils - npm Package Compare versions

Comparing version 0.4.0 to 0.5.0

History.md

@@ -0,1 +1,10 @@
+# [0.5.0](https://github.com/cheminfo/openchemlib-utils/compare/v0.4.0...v0.5.0) (2020-06-28)
+
+
+### Features
+
+* add getGroupedDiastereotopicAtomIDs ([fef69d7](https://github.com/cheminfo/openchemlib-utils/commit/fef69d71bf2b5d3935229fe18c7f0792ab5571b6))
+
+
+
 # [0.4.0](https://github.com/cheminfo/openchemlib-utils/compare/v0.3.0...v0.4.0) (2020-05-08)
@@ -2,0 +11,0 @@

lib/index.js

@@ -234,2 +234,34 @@ 'use strict';
 /**
+ * This function groups the diasterotopic atomIds of the molecule based on equivalence of atoms. The output object contains
+ * a set of chemically equivalent atoms(element.atoms) and the groups of magnetically equivalent atoms (element.magneticGroups)
+ * @param {OCL.Molecule} molecule
+ * @param {object} [options={}]
+ * @param {string} [options.atomLabel] Select atoms of the given atomLabel. By default it returns all the explicit atoms in the molecule
+ * @returns {Array}
+ */
+
+function getGroupedDiastereotopicAtomIDs(molecule, options = {}) {
+  const { atomLabel } = options;
+  let diaIDs = getDiastereotopicAtomIDs(molecule);
+  let diaIDsObject = {};
+  for (let i = 0; i < diaIDs.length; i++) {
+    if (!atomLabel || molecule.getAtomLabel(i) === atomLabel) {
+      let diaID = diaIDs[i];
+      if (!diaIDsObject[diaID]) {
+        diaIDsObject[diaID] = {
+          counter: 0,
+          atoms: [],
+          oclID: diaID,
+          atomLabel: molecule.getAtomLabel(i),
+        };
+      }
+      diaIDsObject[diaID].counter++;
+      diaIDsObject[diaID].atoms.push(i);
+    }
+  }
+
+  return Object.keys(diaIDsObject).map((key) => diaIDsObject[key]);
+}
+
+/**
  * Check if a specific atom is a sp3 carbon
@@ -382,3 +414,3 @@ * @param {OCL.Molecule} molecule
   }));
-  // seems like a very slow approach
+  // TODO: seems like a very slow approach
   diaIDs.forEach(function(diaID) {
@@ -776,3 +808,3 @@ const hoses = getHoseCodesFromDiastereotopicID(diaID.oclID, options);
  * @param {string} [opions.toLabel='H']
- * @param {string} [opions.minLenght=1]
+ * @param {string} [opions.minLength=1]
  * @param {string} [opions.maxLength=4]
@@ -838,3 +870,2 @@
  * @param {string} [opions.toLabel='H']
- * @param {string} [opions.minLenght=1]
  * @param {string} [opions.maxLength=4]
@@ -890,2 +921,3 @@ * @returns {Array<Array>} A matrix containing on each cell (i,j) the shortest path from atom i to atom j
 exports.getDiastereotopicAtomIDsAndH = getDiastereotopicAtomIDsAndH;
+exports.getGroupedDiastereotopicAtomIDs = getGroupedDiastereotopicAtomIDs;
 exports.getHoseCodesAndDiastereotopicIDs = getHoseCodesAndDiastereotopicIDs;
@@ -892,0 +924,0 @@ exports.getHoseCodesForAtom = getHoseCodesForAtom;

package.json

 {
   "name": "openchemlib-utils",
-  "version": "0.4.0",
+  "version": "0.5.0",
   "description": "",
@@ -5,0 +5,0 @@ "main": "lib/index.js",

src/hose/getHoseCodesAndDiastereotopicIDs.js

@@ -15,3 +15,3 @@ import { getDiastereotopicAtomIDs } from '../diastereotopic/getDiastereotopicAtomIDs';
   }));
-  // seems like a very slow approach
+  // TODO: seems like a very slow approach
   diaIDs.forEach(function(diaID) {
@@ -18,0 +18,0 @@ const hoses = getHoseCodesFromDiastereotopicID(diaID.oclID, options);

src/index.js

@@ -5,2 +5,3 @@ export * from './diastereotopic/addDiastereotopicMissingChirality';
 export * from './diastereotopic/toDiastereotopicSVG';
+export * from './diastereotopic/getGroupedDiastereotopicAtomIDs';
 
@@ -7,0 +8,0 @@ export * from './hose/getHoseCodesAndDiastereotopicIDs';

src/path/getPathsInfo.js

@@ -14,3 +14,3 @@ import { getConnectivityMatrix } from '../util/getConnectivityMatrix';
  * @param {string} [opions.toLabel='H']
- * @param {string} [opions.minLenght=1]
+ * @param {string} [opions.minLength=1]
  * @param {string} [opions.maxLength=4]
@@ -17,0 +17,0 @@

src/path/getShortestPaths.js

@@ -9,3 +9,2 @@ import { getOCL } from '../OCL';
  * @param {string} [opions.toLabel='H']
- * @param {string} [opions.minLenght=1]
  * @param {string} [opions.maxLength=4]
@@ -12,0 +11,0 @@ * @returns {Array<Array>} A matrix containing on each cell (i,j) the shortest path from atom i to atom j

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Total package byte prevSize

66681

increased by6.71%

Number of package files

30

increased by7.14%

Lines of code

1788

increased by5.67%

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