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nmr-simulation

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nmr-simulation - npm Package Compare versions

Comparing version 1.0.9 to 1.0.10

{
"name": "nmr-simulation",
"version": "1.0.9",
"version": "1.0.10",
"description": "Simulate NMR spectra from spin systems",
"main": "src/index.js",
"main": "lib/index.js",
"module": "src/index.js",
"files": [

@@ -36,4 +37,4 @@ "src"

"devDependencies": {
"nmr-predictor": "^1.1.2"
"nmr-predictor": "^1.1.3"
}
}

@@ -1,5 +0,3 @@

'use strict';
exports.SpinSystem = require('./SpinSystem');
exports.simulate1D = require('./simulate1D');
exports.simulate2D = require('./simulate2D');
export {default as SpinSystem} from './SpinSystem';
export {default as simulate1D} from './simulate1D';
export {default as simulate2D} from './simulate2D';

@@ -1,5 +0,3 @@

'use strict';
import SparseMatrix from 'ml-sparse-matrix';
const SparseMatrix = require('ml-sparse-matrix');
function createPauli(mult) {

@@ -36,7 +34,5 @@ const spin = (mult - 1) / 2;

function getPauli(mult) {
export default function getPauli(mult) {
if (mult === 2) return pauli2;
else return createPauli(mult);
}
module.exports = getPauli;

@@ -1,13 +0,11 @@

'use strict';
import Matrix from 'ml-matrix';
import SparseMatrix from 'ml-sparse-matrix';
import binarySearch from 'binary-search';
import {asc as sortAsc} from 'num-sort';
const Matrix = require('ml-matrix');
const SparseMatrix = require('ml-sparse-matrix');
const binarySearch = require('binary-search');
const sortAsc = require('num-sort').asc;
import getPauli from './pauli';
const getPauli = require('./pauli');
const smallValue = 1e-2;
function simulate1d(spinSystem, options) {
export default function simulate1d(spinSystem, options) {
var i, j;

@@ -295,3 +293,1 @@ const {

}
module.exports = simulate1d;

@@ -1,5 +0,3 @@

'use strict';
import Matrix from 'ml-matrix';
const Matrix = require('ml-matrix');
let defOptions = {

@@ -10,3 +8,3 @@ H: {frequency: 400, lineWidth: 10},

function simule2DNmrSpectrum(table, options) {
export default function simule2DNmrSpectrum(table, options) {
var i;

@@ -92,4 +90,1 @@ const fromLabel = table[0].fromAtomLabel;

}
module.exports = simule2DNmrSpectrum;

@@ -1,9 +0,7 @@

'use strict';
import Matrix from 'ml-matrix';
import newArray from 'new-array';
import simpleClustering from 'ml-simple-clustering';
import hlClust from 'ml-hclust';
const Matrix = require('ml-matrix');
const newArray = require('new-array');
const simpleClustering = require('ml-simple-clustering');
const hlClust = require('ml-hclust');
class SpinSystem {
export default class SpinSystem {
constructor(chemicalShifts, couplingConstants, multiplicity) {

@@ -281,3 +279,1 @@ this.chemicalShifts = chemicalShifts;

}
module.exports = SpinSystem;