nmr-predictor - npm Package Compare versions

Comparing version 1.1.4 to 1.1.5

lib/index.js

@@ -35,2 +35,8 @@ 'use strict';
 
+/**
+ * Fetch the data base from a url.
+ * @param {string} url - url of data base.
+ * @param {string} dbName - name of data base.
+ * @return {promise} 
+ */
 function fetchProton(url = defaultProtonUrl, dbName = 'proton') {
@@ -40,2 +46,8 @@ return fetch(url, dbName, 'proton');
 
+/**
+ * Fetch the data base from a url.
+ * @param {string} url - url of data base.
+ * @param {string} dbName - name of data base.
+ * @return {promise} 
+ */
 function fetchCarbon(url = defaultCarbonUrl, dbName = 'carbon') {
@@ -72,2 +84,9 @@ return fetch(url, dbName, 'carbon');
 
+/**
+ * Predict a 1D NMR proton spectrum by Hose code method 
+ * @param {string|Molecule} molecule - could be a string of molfile, smile or Molecule instance.
+ * @param {object} options
+ * @param {Array} options.levels - contain the levels for hose code query.
+ * @return {promise}
+ */
 function proton(molecule, options) {
@@ -80,2 +99,10 @@ options.atomLabel = 'H';
 
+/**
+ * Predict a 1D NMR proton spectrum by Hose code method 
+ * @param {string|Molecule} molecule - could be a string of molfile, smile or Molecule instance.
+ * @param {object} options
+ * @param {Array} options.levels - contain the levels for hose code query.
+ * @param {string} options.db - name of data base to be used.
+ * @return {promise}
+ */
 function carbon(molecule, options) {
@@ -82,0 +109,0 @@ options.atomLabel = 'C';

lib/spinus.js

@@ -26,4 +26,5 @@ 'use strict';
  * Makes a prediction using spinus
- * @param {string|Molecule} molecule
- * @param {object} [options]
+ * @param {string|Molecule} molecule - could be a string of molfile, smile or Molecule instance.
+ * @param {object} options
+ * @param {object} options.OCLE - to recicle the OCLE object for prediction.
  * @return {Promise<Array>}
@@ -30,0 +31,0 @@ */

lib/twoD.js

@@ -14,2 +14,12 @@ 'use strict';
 
+/**
+ * construct a bidimensional spectrum from 1D predictions.
+ * @param {Array} dim1 - 1D prediction 
+ * @param {Array} dim2 - 1D prediction
+ * @param {string|Molecule} molecule - could be a string of molfile, smile or Molecule instance.
+ * @param {object} options - object options for getAllpPaths function from {@link https://github.com/cheminfo-js/openchemlib-extended OCLE}.
+ * @param {object=} [options.OCLE] - to recicle the OCLE object for prediction.
+ * @return {Array<object>} paths - the path information of the bidimensional spectrum.
+ */
+
 function twoD(dim1, dim2, molecule, options) {
@@ -16,0 +26,0 @@ [molecule, options] = (0, _normalizeOptions2.default)(molecule, options);

package.json

 {
   "name": "nmr-predictor",
-  "version": "1.1.4",
+  "version": "1.1.5",
   "description": "NMR chemical shift predictor",
@@ -5,0 +5,0 @@ "keywords": [],

src/index.js

@@ -14,2 +14,8 @@
 
+/**
+ * Fetch the data base from a url.
+ * @param {string} url - url of data base.
+ * @param {string} dbName - name of data base.
+ * @return {promise} 
+ */
 function fetchProton(url = defaultProtonUrl, dbName = 'proton') {
@@ -19,2 +25,8 @@ return fetch(url, dbName, 'proton');
 
+/**
+ * Fetch the data base from a url.
+ * @param {string} url - url of data base.
+ * @param {string} dbName - name of data base.
+ * @return {promise} 
+ */
 function fetchCarbon(url = defaultCarbonUrl, dbName = 'carbon') {
@@ -51,2 +63,9 @@ return fetch(url, dbName, 'carbon');
 
+/**
+ * Predict a 1D NMR proton spectrum by Hose code method 
+ * @param {string|Molecule} molecule - could be a string of molfile, smile or Molecule instance.
+ * @param {object} options
+ * @param {Array} options.levels - contain the levels for hose code query.
+ * @return {promise}
+ */
 function proton(molecule, options) {
@@ -59,2 +78,10 @@ options.atomLabel = 'H';
 
+/**
+ * Predict a 1D NMR proton spectrum by Hose code method 
+ * @param {string|Molecule} molecule - could be a string of molfile, smile or Molecule instance.
+ * @param {object} options
+ * @param {Array} options.levels - contain the levels for hose code query.
+ * @param {string} options.db - name of data base to be used.
+ * @return {promise}
+ */
 function carbon(molecule, options) {
@@ -61,0 +88,0 @@ options.atomLabel = 'C';

src/spinus.js

@@ -9,4 +9,5 @@
  * Makes a prediction using spinus
- * @param {string|Molecule} molecule
- * @param {object} [options]
+ * @param {string|Molecule} molecule - could be a string of molfile, smile or Molecule instance.
+ * @param {object} options
+ * @param {object} options.OCLE - to recicle the OCLE object for prediction.
  * @return {Promise<Array>}
@@ -13,0 +14,0 @@ */

src/twoD.js

 import normalizeOptions from './normalizeOptions';
+/**
+ * construct a bidimensional spectrum from 1D predictions.
+ * @param {Array} dim1 - 1D prediction 
+ * @param {Array} dim2 - 1D prediction
+ * @param {string|Molecule} molecule - could be a string of molfile, smile or Molecule instance.
+ * @param {object} options - object options for getAllpPaths function from {@link https://github.com/cheminfo-js/openchemlib-extended OCLE}.
+ * @param {object=} [options.OCLE] - to recicle the OCLE object for prediction.
+ * @return {Array<object>} paths - the path information of the bidimensional spectrum.
+ */
 
+
 export default function twoD(dim1, dim2, molecule, options) {
@@ -4,0 +14,0 @@ [molecule, options] = normalizeOptions(molecule, options);

New alerts

License Policy Violation

License

This package is not allowed per your license policy. Review the package's license to ensure compliance.

Found 1 instance in 1 package

Fixed alerts

License Policy Violation

License

This package is not allowed per your license policy. Review the package's license to ensure compliance.

Found 1 instance in 1 package

Improved metrics

Total package byte prevSize

35161

increased by10.21%

Lines of code

842

increased by9.64%

No dependency changes