ChemSharp 1.0.8

Chem# (ChemSharp)

ChemSharp
ChemSharp.Molecules
ChemSharp.Spectroscopy
ChemSharp.UnitConversion
ChemSharp.Rendering

Features

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

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:

• MathNet.Numerics

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