See the version list below for details.
dotnet add package ChemSharp.Molecules --version 1.0.13
NuGet\Install-Package ChemSharp.Molecules -Version 1.0.13
<PackageReference Include="ChemSharp.Molecules" Version="1.0.13" />
paket add ChemSharp.Molecules --version 1.0.13
#r "nuget: ChemSharp.Molecules, 1.0.13"
// Install ChemSharp.Molecules as a Cake Addin #addin nuget:?package=ChemSharp.Molecules&version=1.0.13 // Install ChemSharp.Molecules as a Cake Tool #tool nuget:?package=ChemSharp.Molecules&version=1.0.13
<p align="center"> <img src="https://raw.githubusercontent.com/JensKrumsieck/ChemSharp/master/icon.png" height="125px" /></p> <h1 align="center" >ChemSharp.Molecules</h1>
Package for processing of molecule related files.
- 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:
Molecules can be created in a lot of ways. The easiest way is to use MoleculeFactory.Create, which accepts a string path. Depending on the File extension the correct DataProvider is used to load the file.
//Creates a molecule from cif file const string path = "files/cif.cif"; var mol = MoleculeFactory.Create(path);
It is also possible to create a Molecule by using a specific DataProvider (e.g. if automatic detection fails or you only want to support a selected number of file types)
//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);
You can also add Atoms and Bonds as Lists if you got the data from somewhere else.
//...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);
- Import (XYZ, CIF (crystallographic information file, CCDC), MOL2 (TRIPOS Mol2), PDB (Protein Data Bank file), CDXML (Single Molecule only))
- Export (XYZ, MOL2)
- .NET Standard 2.0, .NET Standard 2.1, .NET 5, .NET 6
- 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)
- Blazor (see ChemSharp.Molecules.Blazor)
|Product||Versions Compatible and additional computed target framework versions.|
|.NET||net5.0 is compatible. net5.0-windows was computed. net6.0 is compatible. net6.0-android was computed. net6.0-ios was computed. net6.0-maccatalyst was computed. net6.0-macos was computed. net6.0-tvos was computed. net6.0-windows was computed. net7.0 was computed. net7.0-android was computed. net7.0-ios was computed. net7.0-maccatalyst was computed. net7.0-macos was computed. net7.0-tvos was computed. net7.0-windows was computed.|
|.NET Core||netcoreapp2.0 was computed. netcoreapp2.1 was computed. netcoreapp2.2 was computed. netcoreapp3.0 was computed. netcoreapp3.1 was computed.|
|.NET Standard||netstandard2.0 is compatible. netstandard2.1 is compatible.|
|.NET Framework||net461 was computed. net462 was computed. net463 was computed. net47 was computed. net471 was computed. net472 was computed. net48 was computed. net481 was computed.|
|MonoAndroid||monoandroid was computed.|
|MonoMac||monomac was computed.|
|MonoTouch||monotouch was computed.|
|Tizen||tizen40 was computed. tizen60 was computed.|
|Xamarin.iOS||xamarinios was computed.|
|Xamarin.Mac||xamarinmac was computed.|
|Xamarin.TVOS||xamarintvos was computed.|
|Xamarin.WatchOS||xamarinwatchos was computed.|
NuGet packages (3)
Showing the top 3 NuGet packages that depend on ChemSharp.Molecules:
Blazor Extension for ChemSharp.Molecules
HelixToolkit Bindings for ChemSharp.Molecules
This package is not used by any popular GitHub repositories.