.NET Cheminformatics Toolkit

MolEngine is a complete .NET Cheminformatics Toolkit completely built on Microsoft .NET platform.  By using MolEngine, developers can build a variety of applications on multiple platforms:

  1. ASP.NET Web Application
  2. Click-once Application
  3. Office Add-on
  4. SharePoint Application
  5. Windows 8 Metro App
  6. Silverlight Application
  7. MVC Application
  8. Native Application on Linux using Mono
  9. ASP.NET Web Application on Linux using Mono + XSP2

MolEngine enables .NET developer to quickly build chemistry desktop and web applications without dealing with the complicated Cheminformatics algorithms.

MolEngine is great for Window Azure platform to implement chemical structure search.  Here is an example.

Here is a summary of functionalities of MolEngine:

  1. Read and write all popular chemistry files including CDX, CDXML, SKC, Molfile, SDF, Mol2, CML, MRV, RXN, RDF, SMILES, InChI, TGF etc.
  2. Generate 2D coordinates
  3. Combinatorial Chemistry enumeration
  4. Generate Structure Fingerprints
  5. Reaction mapping
  6. Structure search, including substructure, full-structure, and similarity
  7. Generate structure images
  8. Generate structure hash code
  9. Kekulize and dekekulze aromatics bonds
  10. Convert spectrum files (JDX, JD) into images
  11. … many more

MolEngine Web Service wraps MolEngine APIs as SOAP Web Service, which can be easily called from remote computers, other languages such as Java, Object-C, C++, Python etc.

Check MolEngine SDK to learn all APIs

Download MolEngine and give it a try yourself. And a sample implementation of structure search.