What Is RDKit

Provides a quick introduction of RDKit, a collection of cheminformatics and machine-learning software written in C++ and Python.

What Is RDKit - RDKit is a collection of cheminformatics and machine-learning software written in C++ and Python.

The current release supports the following packages:

rdkit.Avalon package
rdkit.Chem package
rdkit.Chem.AtomPairs package
rdkit.Chem.ChemUtils package
rdkit.Chem.Draw package
rdkit.Chem.EState package
rdkit.Chem.FeatMaps package
rdkit.Chem.Features package
rdkit.Chem.Fingerprints package
rdkit.Chem.Fraggle package
rdkit.Chem.MolDb package
rdkit.Chem.MolKey package
rdkit.Chem.Pharm2D package
rdkit.Chem.Pharm3D package
rdkit.Chem.Scaffolds package
rdkit.Chem.SimpleEnum package
rdkit.Chem.Subshape package
rdkit.Chem.Suppliers package
rdkit.Chem.fmcs package
rdkit.DataManip package
rdkit.DataStructs package
rdkit.Dbase package
rdkit.DistanceGeometry package
rdkit.ForceField package
rdkit.Geometry package
rdkit.ML package
rdkit.ML.Cluster package
rdkit.ML.Composite package
rdkit.ML.Data package
rdkit.ML.DecTree package
rdkit.ML.Descriptors package
rdkit.ML.InfoTheory package
rdkit.ML.KNN package
rdkit.ML.MLUtils package
rdkit.ML.ModelPackage package
rdkit.ML.NaiveBayes package
rdkit.ML.Neural package
rdkit.ML.SLT package
rdkit.ML.Scoring package
rdkit.Numerics package
rdkit.SimDivFilters package
rdkit.VLib package
rdkit.utils package

For more information, visit RDKit Website at http://www.rdkit.org.

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

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

 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