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.
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 |
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) |
Chemical Compounds are a set of higher-level classes based on Core 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) |
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...
| 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. |
You can install it via NuGet package:
dotnet add package Chemistry.NET
Or check it directly on NuGet Gallery
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
}using Chemistry.NET.Elements.Models;
// ...
IEnumerable<Element> myElements;
// Initialize myElements
foreach (var element in myElements)
{
if (element == CommonElements.Hydrogen)
{
// Do some work
}
}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 datausing 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");