Cheminformatics Tutorials - Herong's Tutorial Examples - v2.01, by Herong Yang
What Is rdkit.Chem.Draw Module
This section provides a quick introduction of the core module of the RDKit library, rdkit.Chem.Draw, which functionalities to create molecule images in different formats as displaying images, internal objects, or external files.
What Is rdkit.Chem.Draw Module? - rdkit.Chem.Draw module of the RDKit library provides functionalities to create molecule images in different formats as displaying images, internal objects, or external files.
rdkit.Chem.Draw contains the following main methods:
rdkit.Chem.Draw.MolToFile(m, f) - Generates a drawing of a molecule and writes it to a file.
rdkit.Chem.Draw.MolToImage(m) - Returns a PIL image object containing a drawing of the molecule.
rdkit.Chem.Draw.MolToMPL(m) - Generates a drawing of a molecule on a canvas of the Matplotlib plotting library.
rdkit.Chem.Draw.MolsToGridImage(ms) - Returns an image grid containing drawings of multiple molecules.
rdkit.Chem.Draw.MolsToImage(ms) - Returns a single image containing drawings of multiple molecules.
rdkit.Chem.Draw.ShowMol(m) - Generates a picture of a molecule and displays it in a Tkinter window.
rdkit.Chem.Draw also contains the following sub-modules:
rdkit.Chem.Draw.IPythonConsole - Sub-module to provide molecule image functionalities on the IPython Console.
rdkit.Chem.Draw.MolDrawing - Sub-module to provide functionalities on manipulating molecule images.
rdkit.Chem.Draw.rdMolDraw2D - Sub-module to provide functionalities on 2D molecule drawing.
For more information, see rdkit.Chem.Draw module reference document at http://rdkit.org/docs/source/rdkit.Chem.Draw.html.
Table of Contents
SMILES (Simplified Molecular-Input Line-Entry System)
Open Babel: The Open Source Chemistry Toolbox
Using Open Babel Command: "obabel"
Generating SVG Pictures with Open Babel
Substructure Search with Open Babel
Similarity Search with Open Babel
Fingerprint Index for Fastsearch with Open Babel
Stereochemistry with Open Babel
Command Line Tools Provided by Open Babel
RDKit: Open-Source Cheminformatics Software
rdkit.Chem.rdchem - The Core Module
rdkit.Chem.rdmolfiles - Molecular File Module
rdkit.Chem.rdDepictor - Compute 2D Coordinates
►rdkit.Chem.Draw - Handle Molecule Images
►What Is rdkit.Chem.Draw Module
MolToImage/MolToFile - Molecule PNG Image
rdkit.Chem.Draw.MolDrawing.DrawingOptions Class
rdkirdkit.Chem.Draw.rdMolDraw2D.MolDraw2DCairo - 2D Molecule Drawing
rdkit.Chem.Draw.rdMolDraw2D.MolDraw2DCairo - Molecule PNG Image
rdkit.Chem.Draw.rdMolDraw2D.MolDraw2DSVG - Molecule SVG Image
rdkit.Chem.Draw.rdMolDraw2D.MolDrawOptions - Drawing Options
Drawing Diagrams with MolDraw2DCairo and MolDraw2DSVG
Molecule Substructure Search with RDKit
rdkit.Chem.rdmolops - Molecule Operations
Daylight Fingerprint Generator in RDKit
Morgan Fingerprint Generator in RDKit
RDKit Performance on Substructure Search
Introduction to Molecular Fingerprints
OCSR (Optical Chemical Structure Recognition)
AlphaFold - Protein Structure Prediction