ChemSharp.Molecules 2.0.0-beta.1

<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)

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Used Libraries:

• MathNet.Numerics

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)