ChemSharp.Molecules 1.0.13

Install-Package ChemSharp.Molecules -Version 1.0.13
dotnet add package ChemSharp.Molecules --version 1.0.13
<PackageReference Include="ChemSharp.Molecules" Version="1.0.13" />
For projects that support PackageReference, copy this XML node into the project file to reference the package.
paket add ChemSharp.Molecules --version 1.0.13
The NuGet Team does not provide support for this client. Please contact its maintainers for support.
#r "nuget: ChemSharp.Molecules, 1.0.13"
#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=1.0.13

// Install ChemSharp.Molecules as a Cake Tool
#tool nuget:?package=ChemSharp.Molecules&version=1.0.13
The NuGet Team does not provide support for this client. Please contact its maintainers for support.

<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)

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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)

NuGet packages (2)

Showing the top 2 NuGet packages that depend on ChemSharp.Molecules:

Package Downloads
ChemSharp.Rendering

Chemsharp.Rendering: DEPRECATED

ChemSharp.Molecules.Blazor

Blazor Extension for ChemSharp.Molecules

GitHub repositories

This package is not used by any popular GitHub repositories.

Version Downloads Last updated
1.0.13 108 12/5/2021
1.0.12 64 12/5/2021
1.0.11 2,825 11/25/2021
1.0.10 219 8/6/2021
1.0.9 216 7/2/2021
1.0.8 205 6/18/2021
1.0.7 217 6/16/2021
1.0.6 255 5/20/2021
1.0.5 190 5/20/2021
1.0.4 323 4/4/2021
1.0.3 201 3/30/2021
1.0.2 152 3/29/2021
1.0.1 207 3/9/2021
1.0.0 161 3/2/2021
1.0.0-beta5 143 2/20/2021
1.0.0-beta4 121 2/16/2021
1.0.0-beta3 142 2/11/2021
1.0.0-beta2 133 2/6/2021
1.0.0-beta1 128 2/4/2021
1.0.0-alpha20210202 116 2/2/2021
1.0.0-alpha20210123 138 1/23/2021
1.0.0-alpha20210105 157 1/6/2021
1.0.0-alpha2 220 12/28/2020