ChemSharp.Molecules 2.0.0-alpha.3

.NET 5.0 .NET Standard 2.0
This is a prerelease version of ChemSharp.Molecules.
There is a newer prerelease version of this package available.
See the version list below for details.
dotnet add package ChemSharp.Molecules --version 2.0.0-alpha.3
NuGet\Install-Package ChemSharp.Molecules -Version 2.0.0-alpha.3
This command is intended to be used within the Package Manager Console in Visual Studio, as it uses the NuGet module's version of Install-Package.
<PackageReference Include="ChemSharp.Molecules" Version="2.0.0-alpha.3" />
For projects that support PackageReference, copy this XML node into the project file to reference the package.
paket add ChemSharp.Molecules --version 2.0.0-alpha.3
#r "nuget: ChemSharp.Molecules, 2.0.0-alpha.3"
#r directive can be used in F# Interactive, C# scripting and .NET Interactive. Copy this into the interactive tool or source code of the script to reference the package.
// Install ChemSharp.Molecules as a Cake Addin
#addin nuget:?package=ChemSharp.Molecules&version=2.0.0-alpha.3&prerelease

// Install ChemSharp.Molecules as a Cake Tool
#tool nuget:?package=ChemSharp.Molecules&version=2.0.0-alpha.3&prerelease

<p align="center"> <img src="https://raw.githubusercontent.com/JensKrumsieck/ChemSharp/master/icon.png" height="125px" /></p> <h1 align="center" >ChemSharp.Molecules</h1>

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Package for processing of molecule related files.

Features

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. 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);

Supported Files:

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

<hr/>

Used Libraries:
Compatibility
  • .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
.NET net5.0 net5.0-windows net6.0 net6.0-android net6.0-ios net6.0-maccatalyst net6.0-macos net6.0-tvos net6.0-windows net7.0 net7.0-android net7.0-ios net7.0-maccatalyst net7.0-macos net7.0-tvos net7.0-windows
.NET Core netcoreapp2.0 netcoreapp2.1 netcoreapp2.2 netcoreapp3.0 netcoreapp3.1
.NET Standard netstandard2.0 netstandard2.1
.NET Framework net461 net462 net463 net47 net471 net472 net48
MonoAndroid monoandroid
MonoMac monomac
MonoTouch monotouch
Tizen tizen40 tizen60
Xamarin.iOS xamarinios
Xamarin.Mac xamarinmac
Xamarin.TVOS xamarintvos
Xamarin.WatchOS xamarinwatchos
Compatible target framework(s)
Additional computed target framework(s)
Learn more about Target Frameworks and .NET Standard.

NuGet packages (3)

Showing the top 3 NuGet packages that depend on ChemSharp.Molecules:

Package Downloads
ChemSharp.Rendering

Chemsharp.Rendering: DEPRECATED

ChemSharp.Molecules.Blazor

Blazor Extension for ChemSharp.Molecules

ChemSharp.Molecules.HelixToolkit

HelixToolkit Bindings for ChemSharp.Molecules

GitHub repositories

This package is not used by any popular GitHub repositories.

Version Downloads Last updated
2.0.0-beta.1 32 12/1/2022
2.0.0-alpha.3 53 9/13/2022
2.0.0-alpha.2 44 9/5/2022
2.0.0-alpha.1 49 9/2/2022
1.1.0-beta.2 76 7/26/2022
1.1.0-beta.1 92 5/16/2022
1.0.15 434 1/27/2022
1.0.14 235 1/24/2022
1.0.13 246 12/5/2021
1.0.12 190 12/5/2021
1.0.11 2,998 11/25/2021
1.0.10 369 8/6/2021
1.0.9 369 7/2/2021
1.0.8 351 6/18/2021
1.0.7 368 6/16/2021
1.0.6 400 5/20/2021
1.0.5 340 5/20/2021
1.0.4 479 4/4/2021
1.0.3 345 3/30/2021
1.0.2 308 3/29/2021
1.0.1 370 3/9/2021
1.0.0 324 3/2/2021
1.0.0-beta5 208 2/20/2021
1.0.0-beta4 186 2/16/2021
1.0.0-beta3 202 2/11/2021
1.0.0-beta2 194 2/6/2021
1.0.0-beta1 187 2/4/2021
1.0.0-alpha20210202 176 2/2/2021
1.0.0-alpha20210123 188 1/23/2021
1.0.0-alpha20210105 201 1/6/2021
1.0.0-alpha2 307 12/28/2020