ChemSharp.Molecules
2.0.0-beta.1
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
<PackageReference Include="ChemSharp.Molecules" Version="2.0.0-beta.1" />
paket add ChemSharp.Molecules --version 2.0.0-beta.1
#r "nuget: ChemSharp.Molecules, 2.0.0-beta.1"
// 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>
Package for processing of molecule related files.
Features
- 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:
ChemSharp.Molecules.Blazor
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 net481 |
MonoAndroid | monoandroid |
MonoMac | monomac |
MonoTouch | monotouch |
Tizen | tizen40 tizen60 |
Xamarin.iOS | xamarinios |
Xamarin.Mac | xamarinmac |
Xamarin.TVOS | xamarintvos |
Xamarin.WatchOS | xamarinwatchos |
-
.NETStandard 2.0
- ChemSharp (>= 2.0.0-beta.1)
- Nodo (>= 0.0.1-alpha.1)
- System.Text.Json (>= 7.0.0)
- System.ValueTuple (>= 4.5.0)
-
.NETStandard 2.1
- ChemSharp (>= 2.0.0-beta.1)
- Nodo (>= 0.0.1-alpha.1)
- System.Text.Json (>= 7.0.0)
-
net5.0
- ChemSharp (>= 2.0.0-beta.1)
- Nodo (>= 0.0.1-alpha.1)
- System.Text.Json (>= 7.0.0)
-
net6.0
- ChemSharp (>= 2.0.0-beta.1)
- Nodo (>= 0.0.1-alpha.1)
- System.Text.Json (>= 7.0.0)
-
net7.0
- ChemSharp (>= 2.0.0-beta.1)
- Nodo (>= 0.0.1-alpha.1)
- System.Text.Json (>= 7.0.0)
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 | 84 | 3/1/2023 | |
2.0.0-beta.1 | 111 | 12/1/2022 | |
2.0.0-alpha.3 | 68 | 9/13/2022 | |
2.0.0-alpha.2 | 59 | 9/5/2022 | |
2.0.0-alpha.1 | 61 | 9/2/2022 | |
1.1.0-beta.2 | 92 | 7/26/2022 | |
1.1.0-beta.1 | 110 | 5/16/2022 | |
1.0.15 | 554 | 1/27/2022 | |
1.0.14 | 343 | 1/24/2022 | |
1.0.13 | 271 | 12/5/2021 | |
1.0.12 | 215 | 12/5/2021 | |
1.0.11 | 3,047 | 11/25/2021 | |
1.0.10 | 409 | 8/6/2021 | |
1.0.9 | 411 | 7/2/2021 | |
1.0.8 | 392 | 6/18/2021 | |
1.0.7 | 406 | 6/16/2021 | |
1.0.6 | 438 | 5/20/2021 | |
1.0.5 | 381 | 5/20/2021 | |
1.0.4 | 518 | 4/4/2021 | |
1.0.3 | 382 | 3/30/2021 | |
1.0.2 | 347 | 3/29/2021 | |
1.0.1 | 407 | 3/9/2021 | |
1.0.0 | 361 | 3/2/2021 | |
1.0.0-beta5 | 216 | 2/20/2021 | |
1.0.0-beta4 | 194 | 2/16/2021 | |
1.0.0-beta3 | 210 | 2/11/2021 | |
1.0.0-beta2 | 203 | 2/6/2021 | |
1.0.0-beta1 | 196 | 2/4/2021 | |
1.0.0-alpha20210202 | 185 | 2/2/2021 | |
1.0.0-alpha20210123 | 197 | 1/23/2021 | |
1.0.0-alpha20210105 | 209 | 1/6/2021 | |
1.0.0-alpha2 | 323 | 12/28/2020 |