RDKit: Open-Source Cheminformatics Software

Cheminformatics Tutorials - Herong's Tutorial Examples

∟RDKit: Open-Source Cheminformatics Software

This chapter provides introductions and tutorial examples on RDKit, an open-source cheminformatics software. Topics include installing options; install RDKit Python library with Anaconda; trying to find RDKit binary package for CentOS systems; building RDKit from source code; testing RDKit C++ API; trying to connect Python API to RDKit native code.

What Is RDKit

RDKit Installation Options

Install RDKit in an Anaconda Environment

Install RDKit Binary Package for CentOS

Build RDKit from Source Code on CentOS System

Compile, Link and Run RDKit C++ API Examples

Try Python API with RDKit Native Code

Takeaways:

RDKit is a collection of cheminformatics and machine-learning software written in C++ and Python.
The easiest and fastest way to use RDKit is to install it as a Python libaray using the Anaconda package manager.
There seems to be no binary package ready to install for CentOS systems.
Build RDKit from source code on CentOS 8 systems is not that difficult.