Chemistry.NET

1. General Overview

Chemistry.NET is a .NET library which is used for advanced chemical calculations and work based on core known Elements and Particles. The library will give user a set of models and tools to operate on.

1.1. Library structure

The whole library was structured out of layers:

Layer	Name	Description
1	Particles	This is the base layer and it describes anything that relates to particles. As it is the lowest layer it should be independent from any other layer. (140+ particles preconfigured)
2	Elements	This layer lays on top of the Particles layer. It describes everything about core, known elements with their properties and functionality. (118 elements preconfigured)
2	Isotopes	Contains information about known isotopes and their properties. (6500+ isotopes preconfigured)
3	Compounds	This is a higher-level layer which let's user build advanced compounds from known elements and isotopes. (2400+ compounds preconfigured)
3	Ions	Describes ionization functionality for each of the elements. (540+ ions preconfigured)
4	Molecules	Contains information which can be used to indicate Molecule-related properties for a Chemical Compound.
X	Lipids	TBA
X	Steroids	TBA
X	Polymers	TBA
X	Amino Acids	TBA
X	Sugars	TBA
X	Proteins	TBA

1.2. Core Models

Core models around which the whole library is build:

Model Name	Models Collection	Description
Element	Common Elements	Represent a single Element known from Periodic Table (i.e. Oxygen, Hydrogen, etc.)
Element Shells and Subshells	ElectronShells	Represents electron shells around the center of an Element (i.e. 1s1, 1s2, etc.)
Element Type	Element Types	Represents a type of an Element (i.e. Basic Metal, Alkaline Metal, Halogen, etc.)
Physical State	Physical States	Represents a physical state of an Element (i.e. Solid, Liquid, etc.)
Particle	Common Particles	Represents a particle / antiparticle from which the Elements are build of (i.e. Quarks / AntiQuarks, Neutrino / AntiNeutrino, etc.)
Element Structure	Element Structures	Represents a structure of an Elements (i.e. number of protons / electrons / neutrons, etc.)
Periodic Table Element	Periodic Table	Represents a classical Element inside the Periodic Table with it's position in the table
Isotope	Isotopes	Represents an Isotope of a certain Element (6500+ isotopes)

2. Chemical Compounds

Chemical Compounds are a set of higher-level classes based on Core Models.

2.2. Higher-Level Models

A set of models which can be used to perform more advanced higher-level calculations:

Model Name	Description
Chemical Compound	Represent a single Chemical Compound (i.e. H2O, CH4, etc.)
Common Compounds	Contains a useful collection of common Chemical Compounds (2400+ compounds)

2.3. Chemical Compound Parsers

In general, they are used for parsing to / from string representtion into Chemical Compound

Name	Working ways	Description
Condensed	Read / Write	Used for parsing condensed representation of chemical formulas (i.e. H2O, CH4, CH(OH)3, etc.)
(W.I.P.) Lewis	Read	Used for parsing Lewis representation of chemical formulas (i.e. H-H, H-O-H, etc.)

More will be added in the future...

3. Projects

Project Name	Description
Chemistry.NET	Core library with all the models and functionality
Chemistry.NET.Tests	Tests for core library
Chemistry.NET.Tools.Common	Common library for all tools
Tools	A collection of tools used to make life easier
Chemistry.NET.Tools.CHeaderGenerator	Worth to mension tool which generates C single-header file with data from C# library. You can check it's raw version here.

4. Installation

You can install it via NuGet package:

dotnet add package Chemistry.NET

Or check it directly on NuGet Gallery

5. License

Click Me

6. How to start

6.1. Use all registered Elements

using Chemistry.NET.Common;

// ...

// Perform some work for each registered Element
// Container contains information about all currently supported types:
// i.e. Particles, Elements, Common Compounds, etc.
foreach (var element in Container.Elements)
{
  // Do some work
}

6.2. If the element is Hydrogen do some work

using Chemistry.NET.Elements.Models;

// ...

IEnumerable<Element> myElements;
// Initialize myElements

foreach (var element in myElements)
{
  if (element == CommonElements.Hydrogen)
  {
    // Do some work
  }
}

6.3. Parse Hydrogen electron shells

using Chemistry.NET.Elements.Models;
using Chemistry.NET.Elements.Parsers.ElectronConfigurations;

ElectronConfiguration electronConfiguration = CommonElements.Hydrogen.ElectronConfiguration;
IEnumerable<ElectronShellData> shellsData = ElectronConfigurationParser.Parse(electronConfiguration);

// Do some logic with parsed shells data

6.4. Parse new Chemical Compound

using Chemistry.NET.Compounds.Models;
using Chemistry.NET.Compounds.Parsers.ChemicalCompounds;

// Way #1 use the parser directly
ChemicalCompound compound1 = new CondensedChemicalCompoundParser().Read("H2O");

// Way #2 use the Chemical Compound initializing method
// In this example we can set the chemical name of the compound (second parameter)
ChemicalCompound compound2 = ChemicalCompound.New("H2O", "Water");