ChemSharp 1.0.8

There is a newer version of this package available.
See the version list below for details.
Install-Package ChemSharp -Version 1.0.8
dotnet add package ChemSharp --version 1.0.8
<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
The NuGet Team does not provide support for this client. Please contact its maintainers for support.
#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
The NuGet Team does not provide support for this client. Please contact its maintainers for support.

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

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
1.0.13 168 12/5/2021
1.0.12 113 12/5/2021
1.0.11 2,831 11/25/2021
1.0.10 375 8/6/2021
1.0.9 364 7/2/2021
1.0.8 377 6/18/2021
1.0.7 369 6/16/2021
1.0.6 401 5/20/2021
1.0.5 317 5/20/2021
1.0.4 513 4/4/2021
1.0.3 332 3/30/2021
1.0.2 270 3/29/2021
1.0.1 346 3/9/2021
1.0.0 296 3/2/2021
1.0.0-beta5 219 2/20/2021
1.0.0-beta4 238 2/16/2021
1.0.0-beta3 281 2/11/2021
1.0.0-beta2 232 2/6/2021
1.0.0-beta1 235 2/4/2021
1.0.0-alpha20210202 193 2/2/2021
1.0.0-alpha20210123 255 1/23/2021
1.0.0-alpha20210105 267 1/6/2021
1.0.0-alpha2 311 12/28/2020