JensKrumsieck / ChemSharp

Library for processing of chemistry related files (aiming at spectroscopy and structural files)

ChemSharp

.NET Library for processing of chemistry related files. Powers PorphyStruct!

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NuGet Packages

ChemSharp
ChemSharp.Molecules
ChemSharp.Molecules.Blazor
ChemSharp.Molecules.HelixToolkit
ChemSharp.Spectroscopy
ChemSharp.UnitConversion

^{CI Releases at: GitHub Packages}

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)
• HelixToolkit via ChemSharp.Molecules.HelixToolkit
• Unity (see https://github.com/JensKrumsieck/ChemSharpUnityExample)

Used by (Highlights):

• PorphyStruct
• CHN-Tool

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