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

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Install Open Babel from Source Code
This section provides a tutorial example on how to install Open Babel from source code. But there are multiple required libraries are missing on CentOS 8 Computers for Open Babel 3.1.1. 2022-10-01, ∼466🔥, 0💬

About This Book
This section provides some detailed information about this book - Cheminformatics Tutorials - Herong's Tutorial Examples. 2022-10-01, ∼438🔥, 0💬

rdkit.Chem.rdSubstructLibrary - Substructure Library
This section provides a quick introduction on rdkit.Chem.rdSubstructLibrary module in RDKit library that provides functionalities to do substructure search with a molecule library. 2022-10-01, ∼438🔥, 0💬

Using Open Babel Command: "obabel"
This chapter provides introductions and tutorial examples on Open Babel 'obabel' command. Topics include command line syntax; '-i/-o' for input and output formats; '-O' for output file; '-a/-x' for extra options specific for an input/output format. 2022-10-01, ∼425🔥, 0💬

Generating SVG Pictures with Open Babel
This chapter provides introductions and tutorial examples on Open Babel 'obabel -o svg' command to generate molecule structure images in SVG format. Topics include '-xi', '-xS', '-xX' and '-xC' options to control elements on the output SVG images; '-xPnnn' to control image size. 2022-10-01, ∼418🔥, 0💬

AlphaFold - Protein Structure Prediction
This chapter provides notes and tutorial examples on AlphaFold as an AI system to predict protein’s 3D structures. Topics include introduction of AlphaFold and its open source package; installing source code and databases; running AlphaFold on Docker platform. 2022-10-01, ∼409🔥, 0💬

"obabel -:... -o svg" - Generate SVG from SMILES
This section provides a tutorial example how to generate a SVG (Portable Network Graphics) picture of a molecule structure specified as a SMILES string using the Open Babel 'obabel -:... -o svg' command. 2022-10-01, ∼409🔥, 0💬

Isotope Represenations in SMILES
This section provides a quick introduction on charge represenations in SMILES. Isotopes are represented by prefixing the mass count of the atom in square brackets []. 2022-10-01, ∼389🔥, 0💬

What Is "obabel" Command
This section provides a quick introduction on the 'obabel' command, which reads molecule information in any given format, processes it and generates output in any given format. 2022-10-01, ∼389🔥, 0💬

rdkit.Chem.rdmolops - Molecule Operations
This chapter provides introductions and tutorial examples on rdkit.Chem.rdmolops module. Topics include introduction of rdkit.Chem.rdmolops module methods: CombineMols(), RDKFingerprint(), ReplaceSidechains(), ReplaceCore(), etc.. 2022-10-01, ∼383🔥, 0💬

Change Display Command on Open Babel GUI
This section provides a tutorial example on how to change structure display command on Open Babel GUI to use Google Chrome browser. 2022-10-01, ∼373🔥, 0💬

Install Open Babel Binary Package on macOS
This section provides a tutorial example on how to install Open Babel from a binary package on macOS computers. 2022-10-01, ∼365🔥, 0💬

What Is SMILES
This section provides a quick introduction of SMILES (Simplified Molecular-Input Line-Entry System), which is a specification in the form of a line notation for describing molecule structures using short ASCII strings. 2022-10-01, ∼355🔥, 0💬

RDKit Performance on Substructure Search
This chapter provides introductions and tutorial examples on substructure search performance with RDKit. Topics include introduction of large molecule dataset; substructure search on one molecule at a time taking a long time; substructure search on with a molecule object library taking a large memor... 2022-10-01, ∼345🔥, 0💬

What Is AlphaFold
This section provides a quick introduction of AlphaFold, an AI system developed by DeepMind that predicts a protein’s 3D structure from its amino acid sequence. 2022-10-01, ∼338🔥, 0💬

Substructure Library in Binary and SMILES Formats
This section provides a quick introduction on building molecule libraries in binary and SMILES formats to reduce memory usage. Molecule libraries can be serialized to external files, so they can be restored quickly later. 2022-10-01, ∼327🔥, 0💬

OCSR (Optical Chemical Structure Recognition)
This chapter provides notes and tutorial examples OCSR (Optical Chemical Structure Recognition) tools. Topics include introduction of StoneMIND Collector; capturing single molecue structure on the screen; scan entire PDF file for molecules on the Web. 2022-10-01, ∼308🔥, 0💬

"obabel" Command Option Argument Syntax
This section provides tutorial examples to demonstrate different ways to specify Open Babel 'obabel' command option arguments. 2022-10-01, ∼308🔥, 0💬

Atom Represenations in SMILES
This section provides a quick introduction on atom represenations in SMILES. Each non-hydrogen atom is represented by its atomic symbol followed by H or Hn for bonded hydrogens in square brackets []. 2022-10-01, ∼307🔥, 0💬

Ring Represenations in SMILES
This section provides a quick introduction on ring represenations in SMILES. Append a numeric digit to the starting atom of a ring and close it with the numeric digit as the start atom. 2022-10-01, ∼306🔥, 0💬

Disconnected Structures in SMILES
This section provides a quick introduction on disconnected structures in SMILES. Disconnected structures are separated by the '.' symbol. 2022-10-01, ∼301🔥, 0💬

Bond Represenations in SMILES
This section provides a quick introduction on bond represenations in SMILES. Single, double, triple, and aromatic bonds are represented by the symbols -, =, #, and :, respectively. 2022-10-01, ∼292🔥, 0💬

Use StoneMIND Collector on Windows
This section provides a tutorial example on how to use StoneMIND Collector client on a Windows computer to capture and recognize any molecule diagrams on the screen. 2022-10-01, ∼291🔥, 0💬

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. 2022-10-01, ∼284🔥, 0💬

<< < 1 2 3 4 5 6 7 8 > >>   ∑:170  Sort:Rank

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