ChemSharp

<p align="center"> <img src="https://raw.githubusercontent.com/JensKrumsieck/ChemSharp/master/icon.png" height="125px" /></p> <h1 align="center" >ChemSharp</h1> <h3 align="center">.NET Library for processing of chemistry related files. Powers <a href="https://github.com/JensKrumsieck/PorphyStruct">PorphyStruct</a>!</h3>

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NuGet Packages

| | | |-|-| | ChemSharp | | | ChemSharp.Molecules | | | ChemSharp.Molecules.Blazor | | | ChemSharp.Molecules.HelixToolkit | | | ChemSharp.Spectroscopy | | |ChemSharp.UnitConversion | |

^{CI Releases at: <a href="https://github.com/JensKrumsieck/ChemSharp/packages/">GitHub Packages</a>}

Features

• Open and process Molecular files (see Supported Filetypes)
• Sum formula operations and elemental analysis calculation
• Using Elemental Data from https://github.com/JensKrumsieck/periodic-table
• Blazor view for molecules using three.js
• Open and process Spectroscopy related files (see Supported Filetypes)
• Unit Conversion for (Energy, Magnetic Units, Mass)

Basic Usage

Create Molecules

Molecules can be created in a lot of ways. The easiest way is to use MoleculeFactory.Create, which accepts a string path.

//Creates a molecule from cif file
const string path = "files/cif.cif";
var mol = Molecule.FromFile(path);

Create Spectra

Spectra can be created by using the Spectrum.FromFile Method.

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

Supported Filetypes

• Molecule

  • Import (XYZ, CIF (crystallographic information file, CCDC), MOL2 (TRIPOS Mol2), PDB (Protein Data Bank file), MOL (MDL MOL, ChemSpider), CDXML (Single Molecule only, 2D))
  • Export (XYZ, MOL2)

• 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:

• MathNet.Numerics

Compatibility

• .NET Standard 2.0, .NET Standard 2.1, .NET 5, .NET 6
• Blazor (see ChemSharp.Molecules.Blazor)
• <a href="https://github.com/JensKrumsieck/ChemSharp/wiki/Use-with-HelixToolkit-(WPF)">HelixToolkit</a> via ChemSharp.Molecules.HelixToolkit
• Unity (see https://github.com/JensKrumsieck/ChemSharpUnityExample)

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/CHN-Tool/master/.github/chn.png" alt="logo" height="16"/> CHN-Tool

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