ChemSharp.Molecules 2.0.0-beta.1

This is a prerelease version of ChemSharp.Molecules.
There is a newer version of this package available.
See the version list below for details.
dotnet add package ChemSharp.Molecules --version 2.0.0-beta.1                
NuGet\Install-Package ChemSharp.Molecules -Version 2.0.0-beta.1                
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-beta.1" />                
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-beta.1                
#r "nuget: ChemSharp.Molecules, 2.0.0-beta.1"                
#r directive can be used in F# Interactive and Polyglot Notebooks. 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-beta.1&prerelease

// Install ChemSharp.Molecules as a Cake Tool
#tool nuget:?package=ChemSharp.Molecules&version=2.0.0-beta.1&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 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 is compatible.  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.  net8.0 was computed.  net8.0-android was computed.  net8.0-browser was computed.  net8.0-ios was computed.  net8.0-maccatalyst was computed.  net8.0-macos was computed.  net8.0-tvos was computed.  net8.0-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. 
Compatible target framework(s)
Included target framework(s) (in package)
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
2.1.1 149 2/19/2024
2.1.0 220 7/31/2023
2.0.1 293 6/20/2023
2.0.0 322 3/1/2023
2.0.0-beta.1 155 12/1/2022
2.0.0-alpha.3 103 9/13/2022
2.0.0-alpha.2 98 9/5/2022
2.0.0-alpha.1 101 9/2/2022
1.1.0-beta.2 143 7/26/2022
1.1.0-beta.1 154 5/16/2022
1.0.15 742 1/27/2022
1.0.14 501 1/24/2022
1.0.13 405 12/5/2021
1.0.12 339 12/5/2021
1.0.11 3,298 11/25/2021
1.0.10 575 8/6/2021
1.0.9 554 7/2/2021
1.0.8 518 6/18/2021
1.0.7 546 6/16/2021
1.0.6 584 5/20/2021
1.0.5 538 5/20/2021
1.0.4 669 4/4/2021
1.0.3 520 3/30/2021
1.0.2 483 3/29/2021
1.0.1 587 3/9/2021
1.0.0 489 3/2/2021
1.0.0-beta5 288 2/20/2021
1.0.0-beta4 271 2/16/2021
1.0.0-beta3 290 2/11/2021
1.0.0-beta2 294 2/6/2021
1.0.0-beta1 252 2/4/2021
1.0.0-alpha20210202 279 2/2/2021
1.0.0-alpha20210123 275 1/23/2021
1.0.0-alpha20210105 266 1/6/2021
1.0.0-alpha2 416 12/28/2020