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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, ∼1275🔥, 0💬

Molecule Similarity Based on Fingerprints with RDKit
This section provides a tutorial example on calculating molecule simularity based on fingerprints using RDKit library. 2022-10-01, ∼1272🔥, 0💬

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, ∼1128🔥, 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, ∼1119🔥, 0💬

"obabel -i ..." - Input Data Format and Source
This section provides tutorial examples on how to specify input data format and source for the Open Babel 'obabel' command. 2022-10-01, ∼1101🔥, 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, ∼1061🔥, 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, ∼1004🔥, 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, ∼999🔥, 0💬

Full Version in PDF/EPUB
This section provides information on how to obtain the full version of this book in PDF, EPUB, or other format. 2022-10-01, ∼860🔥, 0💬

rdkit.Chem.Draw - Handle Molecule Images
This chapter provides introductions and tutorial examples on rdkit.Chem.Draw module. Topics include introduction of rdkit.Chem.rdDepictor module; module methods to get molecule images quickly; sub-modules to draw molecule images with better controls. 2022-10-01, ∼811🔥, 0💬

"obabel --append ..." - Calculate Molecule Properties
This section provides a tutorial example on how to calculate molecule properties and append them to the 'title' field using Open Babel 'obabel' command. 2022-10-01, ∼776🔥, 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, ∼735🔥, 0💬

Chirality Representations in SMILES
This section provides a quick introduction on chirality representations in SMILES. Different types of chirality are represented in as different chiral class codes in an format of [x@ccn]. 2022-10-01, ∼723🔥, 0💬

rdkit.Chem.rdDepictor - Compute 2D Coordinates
This chapter provides introductions and tutorial examples on rdkit.Chem.rdDepictor module. Topics include introduction of rdkit.Chem.rdDepictor module and its main methods to depict a molecule in a 2 dimensional space. 2022-10-01, ∼705🔥, 0💬

RDKit rdMolDraw2D.PrepareAndDrawMolecule - Substructure Highlight
This section provides a tutorial example on how to highlight a substructure in a molecule with m.GetSubstructMatch(s) and rdMolDraw2D.PrepareAndDrawMole cule()methods in RDKit library. 2022-10-01, ∼696🔥, 0💬

rdkit.Chem.Draw.MolDrawing.DrawingOptions Class
This section provides a tutorial example on how to use rdkit.Chem.Draw.DrawingOptions class, presenting a set of molecule drawing options. But I could not find a way to use it. 2022-10-01, ∼686🔥, 0💬

"obabel ... -f # -l #" - Split Large Molecule File
This section provides tutorial examples on how to extract a chunk of molecules from a large molecule file with Open Babel 'obabel' command option arguments. 2022-10-01, ∼659🔥, 0💬

What Is rdkit.Chem.rdDepictor Module
This section provides a quick introduction of the molecule file module of the RDKit library, rdkit.Chem.rdDepictor, which provides functionalities to depict a molecule in a 2 dimensional space. 2022-10-01, ∼652🔥, 0💬

Molecule Core and Sidechains Decomposition with RDKit
This section provides a tutorial example on decomposing a molecule into a core substructure and its sidechains using RDKit library. 2022-10-01, ∼606🔥, 0💬

Hydrogen Representations in SMILES
This section provides a quick introduction on hydrogen representations in SMILES. Hydrogens are represented explicitly as atoms 'O([H])[H]', explicitly as counts '[OH2]', or implicitly like 'O'. 2022-10-01, ∼580🔥, 0💬

rdkit.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, ∼577🔥, 0💬

What Is rdkit.Chem.rdmolops Module
This section provides a quick introduction of the rdkit.Chem.rdmolops module in RDKit library, which provides many functionalities to manipulate molecules. 2022-10-01, ∼576🔥, 0💬

Open Source Code for AlphaFold
This section provides a quick introduction on the open source code for AlphaFold provided at github.net. High level steps are also provided to download and run the open source code. 2022-10-01, ∼572🔥, 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, ∼544🔥, 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 REST SOAP Sorting Swing TV Series UML Unicode VBScript Web Web-Services Windows WSDL XML XMLPad XSD XSL-FO