ChemSharp 1.0.8

.NET 5.0 .NET Standard 2.0
There is a newer version of this package available.
See the version list below for details.
dotnet add package ChemSharp --version 1.0.8
NuGet\Install-Package ChemSharp -Version 1.0.8
This command is intended to be used within the Package Manager Console in Visual Studio, as it uses the NuGet module's version of Install-Package.
<PackageReference Include="ChemSharp" Version="1.0.8" />
For projects that support PackageReference, copy this XML node into the project file to reference the package.
paket add ChemSharp --version 1.0.8
#r "nuget: ChemSharp, 1.0.8"
#r directive can be used in F# Interactive, C# scripting and .NET Interactive. Copy this into the interactive tool or source code of the script to reference the package.
// Install ChemSharp as a Cake Addin
#addin nuget:?package=ChemSharp&version=1.0.8

// Install ChemSharp as a Cake Tool
#tool nuget:?package=ChemSharp&version=1.0.8

Chem# (ChemSharp)

Maintainability .NET GitHub license DOI

ChemSharp NuGet Badge
ChemSharp.Molecules NuGet Badge
ChemSharp.Spectroscopy NuGet Badge
ChemSharp.UnitConversion NuGet Badge
ChemSharp.Rendering NuGet Badge

Features

Basic Usage (See Wiki)

Create Spectra
//Creates an UV/Vis Spectrum
const string path = "files/uvvis.dsw";
var uvvis = SpectrumFactory.Create(path);

//You can also create spectra by choosing the provider 
//explicitly. e.g. csv files
//Reads in an CSV Spectrum (first data only)
const string path = "files/uvvis.csv";
var prov = new GenericCSVProvider(path);
var uvvis = new Spectrum(prov);

//To read in all CSV Data stored as (X,Y) pairs use the MultiCSVProvider
//Each Spectrum will be stored as DataPoint[] in MultiXYData
const string file = "files/multicsv.csv";
var provider = new MultiCSVProvider(file);
Create Molecules
//Creates a molecule from cif file
const string path = "files/cif.cif";
var mol = MoleculeFactory.Create(path);

//You can also create molecules by selecting the provider yourself
const string path = "files/benzene.mol2";
var provider = new Mol2DataProvider(path);
var mol = new Molecule(provider);

//...or by just adding the Atoms & Bonds as Lists
const string path = "files/cif.cif";
var provider = new CIFDataProvider(path);
var mol = new Molecule(provider.Atoms, provider.Bonds);

Supported Filetypes

  • Molecule

    • Import
      • XYZ
      • CIF (crystallographic information file)
      • MOL2 (TRIPOS Mol2)
      • PDB (Protein Data Bank file)
      • CDXML (Single Molecule only)
    • Export
      • XYZ
      • MOL2
      • SVG
      • POV (POVRay)
  • Spectroscopy

    • Import
      • Varian/Agilient DSW
      • Bruker EMX SPC/PAR
      • Bruker TopSpin (fid, (1r/1i processed spectra), JCAMP-DX (acqus, procs, ...))
      • CSV
    • Export
      • CSV
Used Libraries:
Compatibility
  • NET Standard 2.0 (tested with NET Framework 4.7.2 & NET Core 2.1, see Unit Tests)
  • NET Standard 2.1 (tested with NET 5.0, see Unit Tests)
  • Unity (see Wiki <a href="https://github.com/JensKrumsieck/ChemSharp/wiki/Use-with-Unity"><img src="https://img.shields.io/badge/Unity-100000?logo=unity&logoColor=white"/></a>)
  • Godot Engine (see Wiki for Snippet)

How to cite

You can either cite the package with via the DOI: 10.5281/zenodo.4573532 (universal DOI, there is also one for each version if you want to be specific about that. Just click the link 😏) or by linking this repository.

Used by (Highlights):

  • <img src="https://github.com/JensKrumsieck/PorphyStruct/blob/master/PorphyStruct.WPF/Resources/porphystruct.png" alt="logo" height="16"/> PorphyStruct
  • <img src="https://raw.githubusercontent.com/JensKrumsieck/SPCViewer/master/.github/spc.png" alt="logo" height="16"/> SPCViewer
  • <img src="https://raw.githubusercontent.com/JensKrumsieck/CHN-Tool/master/.github/chn.png" alt="logo" height="16"/> CHN-Tool
Product Versions
.NET net5.0 net5.0-windows net6.0 net6.0-android net6.0-ios net6.0-maccatalyst net6.0-macos net6.0-tvos net6.0-windows net7.0 net7.0-android net7.0-ios net7.0-maccatalyst net7.0-macos net7.0-tvos net7.0-windows
.NET Core netcoreapp2.0 netcoreapp2.1 netcoreapp2.2 netcoreapp3.0 netcoreapp3.1
.NET Standard netstandard2.0 netstandard2.1
.NET Framework net461 net462 net463 net47 net471 net472 net48 net481
MonoAndroid monoandroid
MonoMac monomac
MonoTouch monotouch
Tizen tizen40 tizen60
Xamarin.iOS xamarinios
Xamarin.Mac xamarinmac
Xamarin.TVOS xamarintvos
Xamarin.WatchOS xamarinwatchos
Compatible target framework(s)
Additional computed target framework(s)
Learn more about Target Frameworks and .NET Standard.

NuGet packages (3)

Showing the top 3 NuGet packages that depend on ChemSharp:

Package Downloads
ChemSharp.Molecules

Chemsharp: Molecule IO (cif, xyz, ...) and Elemental Analysis

ChemSharp.UnitConversion

Chemsharp: UnitConversion

ChemSharp.Spectroscopy

Chemsharp: Spectroscopry IO: NMR, EPR, UVVIS, CSV

GitHub repositories

This package is not used by any popular GitHub repositories.

Version Downloads Last updated
2.0.0-beta.1 73 12/1/2022
2.0.0-alpha.3 66 9/13/2022
2.0.0-alpha.2 49 9/5/2022
2.0.0-alpha.1 53 9/2/2022
1.1.0-beta.2 93 7/26/2022
1.1.0-beta.1 100 5/16/2022
1.0.15 1,011 1/27/2022
1.0.14 803 1/24/2022
1.0.13 521 12/5/2021
1.0.12 447 12/5/2021
1.0.11 3,210 11/25/2021
1.0.10 749 8/6/2021
1.0.9 746 7/2/2021
1.0.8 757 6/18/2021
1.0.7 745 6/16/2021
1.0.6 771 5/20/2021
1.0.5 685 5/20/2021
1.0.4 908 4/4/2021
1.0.3 715 3/30/2021
1.0.2 651 3/29/2021
1.0.1 744 3/9/2021
1.0.0 696 3/2/2021
1.0.0-beta5 283 2/20/2021
1.0.0-beta4 303 2/16/2021
1.0.0-beta3 350 2/11/2021
1.0.0-beta2 291 2/6/2021
1.0.0-beta1 298 2/4/2021
1.0.0-alpha20210202 262 2/2/2021
1.0.0-alpha20210123 310 1/23/2021
1.0.0-alpha20210105 318 1/6/2021
1.0.0-alpha2 407 12/28/2020