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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, ∼559🔥, 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, ∼556🔥, 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, ∼543🔥, 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, ∼541🔥, 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, ∼536🔥, 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, ∼535🔥, 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, ∼529🔥, 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, ∼529🔥, 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, ∼526🔥, 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, ∼523🔥, 0💬

Introduction to Molecular Fingerprints
This chapter provides introductions to commonly used molecular fingerprint generation methods, including Morgan Algorithm, Daylight Method, CACTVS method, ECFP method and FCFP method. 2023-04-03, ∼518🔥, 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, ∼513🔥, 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, ∼508🔥, 0💬

rdkit.Chem.rdmolfiles - Molecular File Module
This chapter provides introductions and tutorial examples on rdkit.Chem.rdmolfiles module. Topics include introduction of rdkit.Chem.rdmolfiles module and its main methods to convert molecules from and to different text presentations as SMILES, Mol Blocks (SDF), etc.. 2022-10-05, ∼501🔥, 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, ∼501🔥, 0💬

"obminimize" - Optimize Geometry/Energy of Molecule
This section provides a quick introduction on the 'obminimize' command provided in Open Babel package to optimize geometry and energy of molecules. 2022-10-19, ∼494🔥, 0💬

Install StoneMIND Collector Client on Windows
This section provides a tutorial example on how to install StoneMIND Collector client on a Windows computer. 2022-10-01, ∼490🔥, 0💬

Impact of 'nBits' on GetMorganFingerprintAsBitVect()
This section provides a tutorial example on impact of the 'nBits' option on fingerprint generation with rdkit.Chem.rdMolDescriptors.Ge tMorganFingerprintAsBitVect()function. 2023-04-04, ∼488🔥, 0💬

What Is rdkit.Chem.rdmolfiles Module
This section provides a quick introduction of the molecule file module of the RDKit library, rdkit.Chem.rdmolfiles, which provides functionalities to handle molecule strings/files with different formats like SMILES, SDF, FASTA, SVG, etc.. 2022-10-17, ∼484🔥, 0💬

Resources and Tools
This section provides a list of resources and tools for molecule study. 2022-10-01, ∼482🔥, 0💬

References
This section provides a list of reference materials used in this book. 2022-10-01, ∼482🔥, 0💬

RDKit Installation Options
This section provides a quick introduction of RDKit installation options: Python library with Anaconda, Binary Package for CentOS, Build from source code. 2022-10-06, ∼478🔥, 0💬

Install RDKit in an Anaconda Environment
This section provides a tutorial example on how to install RDKit Python library in an Anaconda environment. It's easy and fast. 2022-10-05, ∼476🔥, 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, ∼476🔥, 0💬

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

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