RDKit: Open-Source Cheminformatics Software

Provides introductions and tutorial examples on RDKit, an open-source cheminformatics software. Topics include installing options; building RDKit from source code; testing RDKit C++ API; testing RDKit Python API.

What Is RDKit

RDKit Installation Options

Build RDKit from Source Code on CentOS System

Compile, Link and Run RDKit C++ API Examples

Try RDKit Python API


Table of Contents

 About This Book

 Introduction of Molecules

 Molecule Names and Identifications

 Molecule Mass and Weight

 Protein and Amino Acid

 Nucleobase, Nucleoside, Nucleotide, DNA and RNA

 Gene and Chromosome

 Protein Kinase (PK)

 SDF (Structure Data File)

RDKit: Open-Source Cheminformatics Software

 PyMol Installation

 PyMol GUI and CLI

 PyMol Selections

 PyMol Editing Functions

 PyMol Measurement Functions

 PyMol Movie Functions

 PyMol Python Integration

 PyMol Object Functions

 ChEMBL Database - European Molecular Biology Laboratory

 PubChem Database - National Library of Medicine

 PDB (Protein Data Bank)

 INSDC (International Nucleotide Sequence Database Collaboration)

 HGNC (HUGO Gene Nomenclature Committee)

 Resources and Tools

 Molecule Related Terminologies


 Full Version in PDF/EPUB