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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, ∼372🔥, 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, ∼353🔥, 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, ∼349🔥, 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, ∼334🔥, 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, ∼328🔥, 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, ∼328🔥, 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, ∼325🔥, 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, ∼319🔥, 0💬

Daylight Fingerprint Generator in RDKit
This chapter provides introductions and tutorial examples on Daylight Fingerprint Generator in RDKit. Topics include introduction of RDKFingerprint(), UnfoldedRDKFingerprintCountBas ed(),and GetRDKitFPGenerator() methods, impact of maxPath, fpSize, branchedPaths, and other options. 2023-04-18, ∼318🔥, 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, ∼316🔥, 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, ∼313🔥, 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, ∼302🔥, 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, ∼301🔥, 0💬

rdkit.Chem.rdchem.Bond - The Bond Class
This section provides a quick introduction of the rdkit.Chem.rdchem.Bond class, which represents a bond of two atoms in a molecule. 2022-10-04, ∼295🔥, 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, ∼294🔥, 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, ∼293🔥, 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, ∼293🔥, 0💬

Use StoneMIND Collector Web Interface
This section provides a tutorial example on how to use the StoneMIND Collector Web Interface to scan an entire patent PDF document of 181 pages and recognize all molecules using 'IUPAC' and 'OCSR' methods. 2022-10-01, ∼292🔥, 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, ∼289🔥, 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, ∼289🔥, 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, ∼289🔥, 0💬

"obabel ... -o svg -xP300" - Control Image Size
This section provides a tutorial example on how to control molecule SVG image size using the Open Babel 'obabel ... -o svg -xPnnn' command. 2022-10-01, ∼287🔥, 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, ∼285🔥, 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, ∼277🔥, 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