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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, 267🔥, 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, 263🔥, 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, 263🔥, 0💬

Open Babel: The Open Source Chemistry Toolbox
This chapter provides introductions and tutorial examples on Open Babel, The Open Source Chemistry Toolbox. Topics include installing options; install Open Babel with Anaconda; installation from binary packages on Windows and macOS; installation from source code on CentOS. 2022-10-01, 263🔥, 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, 261🔥, 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, 259🔥, 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, 255🔥, 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, 250🔥, 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, 237🔥, 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, 231🔥, 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, 227🔥, 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, 223🔥, 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, 218🔥, 0💬

rdkirdkit.Chem.Draw.rdMolDraw2D.MolDraw2DCairo - 2D Molecule Drawing
This section provides a quick introduction on the rdkit.Chem.Draw.rdMolDraw2D module for 2D molecule drawing. It contains two molecule drawing class, MolDraw2DCairo for PNG and MolDraw2DSVG for SVG. 2022-10-01, 215🔥, 0💬

Download AlphaFold Package and Databases
This section provides a tutorial example on how to download AlphaFold open source package and required databases. 2022-10-01, 212🔥, 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, 210🔥, 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, 202🔥, 0💬

"obabel -o ... -O" - Output Data Format and Destination
This section provides tutorial examples on how to specify output data format and destination for the Open Babel 'obabel' command. 2022-10-01, 199🔥, 0💬

"obabel -x..." - Extra Options for Output Writing
This section provides a tutorial example on how to pass extra options to Open Babel 'obabel' command for writing molecule data in a specific format. 2022-10-01, 198🔥, 0💬

Resources and Tools
This section provides a list of resources and tools for molecule study. 2022-10-01, 197🔥, 0💬

What Is Open Babel
This section provides a quick introduction of Open Babel, an open source chemical toolbox designed to speak the many languages of chemical data. 2022-10-01, 196🔥, 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, 191🔥, 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, 185🔥, 0💬

Charge Represenations in SMILES
This section provides a quick introduction on charge represenations in SMILES. Positive/negative charges are represented by repeating '+'/'-' symbols or '+n'/'-n'. 2022-10-01, 182🔥, 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