README.md
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<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>
[](https://codeclimate.com/github/JensKrumsieck/ChemSharp/maintainability)
[](https://github.com/JensKrumsieck/ChemSharp/issues)
[](https://github.com/JensKrumsieck/ChemSharp/blob/master/LICENSE)
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### NuGet Packages
| | |
|-|-|
| `ChemSharp` | [](https://www.nuget.org/packages/ChemSharp/) |
| `ChemSharp.Molecules` | [](https://www.nuget.org/packages/ChemSharp.Molecules/) |
| `ChemSharp.Molecules.Blazor` | [](https://www.nuget.org/packages/ChemSharp.Molecules.Blazor/) |
| `ChemSharp.Molecules.HelixToolkit` | [](https://www.nuget.org/packages/ChemSharp.Molecules.HelixToolkit/) |
| `ChemSharp.Spectroscopy` | [](https://www.nuget.org/packages/ChemSharp.Spectroscopy/) |
|`ChemSharp.UnitConversion` | [](https://www.nuget.org/packages/ChemSharp.UnitConversion/) |
<sup>CI Releases at: <a href="https://github.com/JensKrumsieck/ChemSharp/packages/">GitHub Packages</a> </sup>
### Features
* Open and process Molecular files (see [Supported Filetypes](#molecule))
* 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](#spectroscopy))
* 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.
```csharp
//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.
```csharp
//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](https://github.com/mathnet/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](https://github.com/JensKrumsieck/PorphyStruct)**
* <img src="https://raw.githubusercontent.com/JensKrumsieck/CHN-Tool/master/.github/chn.png" alt="logo" height="16"/> **[CHN-Tool](https://github.com/JensKrumsieck/CHN-Tool)**
### Stats
