Cheminformatics Tutorials - Herong's Tutorial Examples - v2.01, by Herong Yang
Run Open Babel GUI on Windows Computers
This section provides a tutorial example on how to run Open Babel GUI tool on a Windows computer.
Open Babel GUI is the graphical user interface for Open Babel. You can use Open Babel GUI to open a molecule file in any supported format and convert it to any other format.
Here is how to Open Babel GUI on a Windows computer.
1. Search for "Open Babel GUI" in "Start > Search" box.
2. Click "Open Babel GUI" in the search result list. You see Open Babel GUI window displayed.
3. Keep "smi -- SMILES format" as the INPUT FORMAT.
4. Check to select the "Input below (ignore input file)" checkbox. And enter the following SMILES string:
F[C@@](Cl)(Br)I
5. Change the OUTPUT FORMAT to "sdf -- MDL MOL format" on the right side.
6. Click the "CONVERT" button in the middle. You see the converted molecule displayed in SDF/Mol format.
Table of Contents
SMILES (Simplified Molecular-Input Line-Entry System)
►Open Babel: The Open Source Chemistry Toolbox
Install Open Babel with Anaconda
Install Open Babel on Windows Computers
►Run Open Babel GUI on Windows Computers
Change Display Command on Open Babel GUI
Open Babel Installation Options on Linux
Install Open Babel Binary Package on CentOS
"Open Babel Error in LoadAllPlugins" Error
Install Open Babel from Source Code
Install Open Babel 2.4.1 from Source Code
Open Babel Installation Options on macOS
Install Open Babel Binary Package on macOS
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
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