ChemSharp 1.0.8

There is a newer version of this package available.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 and Polyglot Notebooks. 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

alternate text is missing from this package README image

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 Compatible and additional computed target framework versions.
.NET net5.0 is compatible.  net5.0-windows was computed.  net6.0 was computed.  net6.0-android was computed.  net6.0-ios was computed.  net6.0-maccatalyst was computed.  net6.0-macos was computed.  net6.0-tvos was computed.  net6.0-windows was computed.  net7.0 was computed.  net7.0-android was computed.  net7.0-ios was computed.  net7.0-maccatalyst was computed.  net7.0-macos was computed.  net7.0-tvos was computed.  net7.0-windows was computed.  net8.0 was computed.  net8.0-android was computed.  net8.0-browser was computed.  net8.0-ios was computed.  net8.0-maccatalyst was computed.  net8.0-macos was computed.  net8.0-tvos was computed.  net8.0-windows was computed. 
.NET Core netcoreapp2.0 was computed.  netcoreapp2.1 was computed.  netcoreapp2.2 was computed.  netcoreapp3.0 was computed.  netcoreapp3.1 was computed. 
.NET Standard netstandard2.0 is compatible.  netstandard2.1 is compatible. 
.NET Framework net461 was computed.  net462 was computed.  net463 was computed.  net47 was computed.  net471 was computed.  net472 was computed.  net48 was computed.  net481 was computed. 
MonoAndroid monoandroid was computed. 
MonoMac monomac was computed. 
MonoTouch monotouch was computed. 
Tizen tizen40 was computed.  tizen60 was computed. 
Xamarin.iOS xamarinios was computed. 
Xamarin.Mac xamarinmac was computed. 
Xamarin.TVOS xamarintvos was computed. 
Xamarin.WatchOS xamarinwatchos was computed. 
Compatible target framework(s)
Included target framework(s) (in package)
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
2.1.1 196 2/19/2024
2.1.0 345 7/31/2023
2.0.1 383 6/20/2023
2.0.0 611 3/1/2023
2.0.0-beta.1 159 12/1/2022
2.0.0-alpha.3 112 9/13/2022
2.0.0-alpha.2 90 9/5/2022
2.0.0-alpha.1 103 9/2/2022
1.1.0-beta.2 156 7/26/2022
1.1.0-beta.1 153 5/16/2022
1.0.15 1,594 1/27/2022
1.0.14 1,331 1/24/2022
1.0.13 791 12/5/2021
1.0.12 686 12/5/2021
1.0.11 3,576 11/25/2021
1.0.10 1,039 8/6/2021
1.0.9 1,026 7/2/2021
1.0.8 1,011 6/18/2021
1.0.7 1,012 6/16/2021
1.0.6 1,044 5/20/2021
1.0.5 973 5/20/2021
1.0.4 1,209 4/4/2021
1.0.3 989 3/30/2021
1.0.2 949 3/29/2021
1.0.1 1,034 3/9/2021
1.0.0 961 3/2/2021
1.0.0-beta5 383 2/20/2021
1.0.0-beta4 400 2/16/2021
1.0.0-beta3 478 2/11/2021
1.0.0-beta2 420 2/6/2021
1.0.0-beta1 383 2/4/2021
1.0.0-alpha20210202 381 2/2/2021
1.0.0-alpha20210123 412 1/23/2021
1.0.0-alpha20210105 399 1/6/2021
1.0.0-alpha2 529 12/28/2020