Chemistry Development Kit

Lipid structure handling and computing

Description

The Chemistry Development Kit is an open source cheminformatics toolkit that supports converting formats which represent linear line notations and 2D and 3D structure formats, recognizing of substructures for lipid class identification, visualization of chemical structures, computation of the InChI and InChIKey, accurate mass calculations, converting accurate mass into matching chemical formula. and calculating chemical similarity.

Technical Information

Website:
https://github.com/cdk/cdk/releases

Covered lipid categories:
8

Publications:
PMID:29086040

Documentation:
https://cdk.github.io/, https://egonw.github.io/cdkbook/

Download / Web-service:
https://github.com/cdk/cdk/releases

Source code:
https://github.com/cdk/cdk

Programming languages:
Java

Platforms:
Windows, linux, macOS

Input formats:
CML, SDF, MDL molfile, SMILES, other files supported by Chemistry Development Kit

Output formats:
CML, SDF, MDL molfile, SMILES, InChI, InChIKey

Interface:
Web platform, CLI, Desktop

Licence:
LGPL 2.1 or later

Sections

Section 7.1 — Lipid Annotations and ID Converters