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Zoom In and Out on PyMol
This section provides a tutorial on how to zoom in and out the viewing window on PyMol. 2022-11-20, 3416🔥, 2💬

💬 2022-11-20 Anyos: thank you ! it helped me a lot!

"obabel -h/-d" - Add/Remove Hydrogens in Molecule Data
This section provides a tutorial example on how to add or remove implicit hydrogen atoms in molecule data using Open Babel 'obabel' command. 2022-10-01, 1807🔥, 0💬

rdkit.Chem.Draw.rdMolDraw2D.MolDraw2DSVG - Molecule SVG Image
This section provides a quick introduction on the rdkit.Chem.Draw.rdMolDraw2D.Mo lDraw2DSVGclass, which creates 2D molecule drawings in SVG format. 2022-10-01, 1789🔥, 0💬

RDKit Substructure Search with SMARTS
This section provides a tutorial example on how to perform substructure search with a MARTS parttern using RDKit library. 2023-10-27, 1689🔥, 2💬

💬 2023-10-24 Herong: Starlet, I not sure if I fully understand you question. Can you give more examples?

💬 2023-10-10 Starlet Yuan: Hi ! I have a question. how to search a SMARTS substructure in another substructure ? For example, search "[Ch]" in "[Ch]C[Ch]" ...

Download ChEMBL Database
This section provides a tutorial example on how to download and install a copy of the ChEMBL database on a local computer. 2021-09-27, 1373🔥, 4💬

💬 2021-09-27 Siavoush: Hi Herong, show tables command shows just these two tables: action_type, and activities. Is this OK.

💬 2021-09-27 Siavoush: Thanks Herong, "show tables" command shows just these two: action_type activities Shouldn't be there more tables?

💬 2021-09-25 Herong: Siavoush, Yes. It sounds correct. Just run "show tables;", and get a few rows from each table to verify.

💬 2021-09-21 Siavoush: Hi, I have downloaded chembl_29_mysql.tar.gz and extracted chembl_29_mysql.dmp file. The instruction says that the following com...

rdkit.Chem.rdFMCS - Maximum Common Substructure
This section provides a quick introduction on rdkit.Chem.rdFMCS module in RDKit library that provides functionalities to find the MCS (Maximum Common Substructure) of a set of molecules. 2022-10-01, 1367🔥, 0💬

RDKit m.HasSubstructMatch(s) - Substructure Match
This section provides a tutorial example on how to perform substructure match with the m.HasSubstructMatch(s) method in RDKit library. 2022-10-01, 1338🔥, 0💬

MolToImage/MolToFile - Molecule PNG Image
This section provides a tutorial example on how to use rdkit.Chem.Draw.MolToImage(m) and rdkit.Chem.Draw.MolToFile(m, f) methods to generate molecule images in PNG format and store them in PIL objects or files. 2022-10-01, 1271🔥, 0💬

Install Open Babel with Anaconda
This section provides a tutorial example on how to install Open Babel in an Anaconda (or Conda) environment on any computer system platform: Windows, macOS or Linux. 2022-10-01, 1142🔥, 0💬

Install Open Babel on Windows Computers
This section provides a tutorial example on how to install Open Babel on a Windows computer. 2022-10-01, 1123🔥, 0💬

Molecule Substructure Search with RDKit
This chapter provides introductions and tutorial examples on substructure search with RDKit library. Topics include substructure match with HasSubstructMatch() and GetSubstructMatch() methods; using SMARTS patterms as substructures; aligning molecule orientation with substructure; finding MCS (Maxim... 2022-10-01, 1056🔥, 0💬

Install Open Babel 2.4.1 from Source Code
This section provides a tutorial example on how to install Open Babel 2.4.1 from source code on CentOS 8 computers. 2022-10-01, 971🔥, 0💬

What Is Canonical SMILES
This section provides a quick introduction of Canonical SMILES, uniquely identifies each molecule structure with single unique SMILE string. 2023-11-02, 943🔥, 1💬

💬 2023-11-02 Magästica: Between canonical and isomerical smiles, what is the main difference? Is there a different purpose between smiles?

RDKit GenerateDepictionMatching2DStructure(m, s) - Substructure Orientation
This section provides a tutorial example on how to draw multiple molecules with the same orientation as a common substructure. 2022-10-01, 896🔥, 0💬

Molecule Similarity Based on Fingerprints with RDKit
This section provides a tutorial example on calculating molecule simularity based fingerprints using RDKit library. 2022-10-01, 888🔥, 0💬

StoneMIND Collector - Information Extraction System
This section provides a quick introduction of StoneMIND Collector, a free OCSR (Optical Chemical Structure Recognition) software provided by Stonewise. 2022-10-01, 882🔥, 0💬

rdkit.Chem.Draw.rdMolDraw2D.MolDrawOptions - Drawing Options
This section provides a quick introduction on the rdkit.Chem.Draw.rdMolDraw2D.Mo lDrawOptionsclass, which represents a set of 2D molecule drawing options. 2022-10-01, 803🔥, 0💬

Open Babel Installation Options on macOS
This section provides a quick introduction of Open Babel installation options for macOS computers. 2022-10-01, 744🔥, 0💬

rdkit.Chem.Draw.rdMolDraw2D.MolDraw2DCairo - Molecule PNG Image
This section provides a quick introduction on the rdkit.Chem.Draw.rdMolDraw2D.Mo lDraw2DCairoclass, which creates 2D molecule drawings in PNG format. 2022-10-01, 740🔥, 0💬

R-Group Decomposition with RDKit
This section provides a tutorial example on R-Group decompositions using RGroupDecompose() function in RDKit library. 2022-10-01, 724🔥, 0💬

Drawing Diagrams with MolDraw2DCairo and MolDraw2DSVG
This section provides a tutorial example on how to use MolDraw2DCairo and MolDraw2DSVG classes to add custom diagram elements to molecule 2-D images. 2022-10-01, 664🔥, 0💬

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. 2022-10-01, 558🔥, 0💬

Open Babel Installation Options on Linux
This section provides a quick introduction of Open Babel installation options for Linux computers. 2022-12-27, 551🔥, 1💬

💬 2022-12-27 ion kim: I am pharmacist from South Korea. I work in Romania. I want take this software in my Linux computer. Thank you!

SMILES (Simplified Molecular-Input Line-Entry System)
This chapter provides introductions and tutorial examples on SMILES (Simplified Molecular-Input Line-Entry System). Topics include SMILES representations for atoms, bonds, rings, disconnected structures, charges, directional bonds, isotopes, chiral centers. 2022-10-01, 547🔥, 0💬

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Android ASP Astrology Big5 Bitcoin Blowfish Built-in C# Calendar CD-DVD Cheminformatics Chinese Cryptography DES Email Encoding Ethereum Flash GB2312 General H Herong History HTML Java JavaScript JDBC JSP JVM Linux Molecule Movie Music MySQL Neural Network Perl PHP Physics PKI Publication Python Reference REST SOAP Sorting Swing TV Series UML Unicode VBScript Web Web-Services Windows WSDL XML XMLPad XSD XSL-FO