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Substructure Search with Open Babel
This chapter provides introductions and tutorial examples on Open Babel 'obabel -s ...' command to do molecule substructure search. Topics include substructure search using SMARTS expressions with wildcard atoms/bonds and logical operators. 2022-10-05, ∼268🔥, 0💬

Directional Bonds in SMILES
This section provides a quick introduction on directional bonds in SMILES. Directional bonds, '/' and '\', are used to identify different configurations on additional atoms connected a pair of double-bond connected atoms. 2022-10-01, ∼266🔥, 0💬

"obabel ... -o svg -xS" - Ball/Stick Depiction in SVG
This section provides a tutorial example how to generate a SVG picture of a molecule structure in ball-stick style using the Open Babel 'obabel ... -o svg -xS' command. 2022-10-01, ∼265🔥, 0💬

"obabel ... -o svg -xX" - Hide Implicit H in SVG
This section provides a tutorial example how to hide implicit hydrogen symbol 'H' on a non-carbon terminal atoms in a molecule SVG picture using the Open Babel 'obabel ... -o svg -xX' command. 2022-10-01, ∼264🔥, 0💬

List of Open Babel Command Line Tools
This section provides a list of command line tools provided by Open Babel. 2022-10-08, ∼252🔥, 0💬

What Is Daylight Fingerprint Generator in RDKit
This section provides a quick introduction on the Daylight Fingerprint Generator provided in the RDKit library. 2023-04-04, ∼243🔥, 0💬

Compile, Link and Run RDKit C++ API Examples
This section provides a tutorial example on how to compile, link and run RDKit C++ API examples provided in the RDKit source package. 2022-11-06, ∼242🔥, 0💬

Impact of 'radius' on GetMorganFingerprint()
This section provides a tutorial example on impact of the 'radius' option on fingerprint generation with rdkit.Chem.rdMolDescriptors.Ge tMorganFingerprint()function. 2023-04-04, ∼238🔥, 0💬

Impact of 'invariants' on GetMorganFingerprint()
This section provides a tutorial example on impact of the 'invariants' option on fingerprint generation with rdkit.Chem.rdMolDescriptors.Ge tMorganFingerprint()function. 2023-04-04, ∼237🔥, 0💬

Stop StoneMIND Collector on Windows
This section provides a tutorial example on how to stop StoneMIND Collector on a Windows computer, including its background processes. 2022-10-01, ∼230🔥, 0💬

"obchiral" - Print Chirality Information
This section provides a quick introduction on the 'obchiral' command provided in Open Babel package to print chirality information. 2022-10-19, ∼226🔥, 0💬

"obabel ... -o svg -xi" - Show Atom Indices in SVG
This section provides a tutorial example how to generate a SVG picture of a molecule structure including atom indices using the Open Babel 'obabel ... -o svg -xi' command. 2022-10-01, ∼225🔥, 0💬

"obrotamer" - Generate Random Rotational Isomers
This section provides a quick introduction on the 'obrotamer' command provided in Open Babel package to generate random rotational isomers. 2022-10-06, ∼224🔥, 0💬

Impact of 'nBitsPerHash' on RDKFingerprint()
This section provides a tutorial example on impact of the 'nBitsPerHash' option on fingerprint generation with rdkit.Chem.rdmolops.RDKFingerp rint()function. 2023-04-04, ∼223🔥, 0💬

Install Open Babel Binary Package on CentOS
This section provides a tutorial example on how to install Open Babel from a binary package on CentOS Systems. 2023-01-12, ∼222🔥, 0💬

"obfit" - Superimpose Two Molecules
This section provides a quick introduction on the 'obfit' command provided in Open Babel package to superimpose two molecules. 2022-10-10, ∼221🔥, 0💬

Impact of 'useCounts' on GetMorganFingerprint()
This section provides a tutorial example on impact of the 'useCounts' option on fingerprint generation with rdkit.Chem.rdMolDescriptors.Ge tMorganFingerprint()function. 2023-04-04, ∼220🔥, 0💬

Substructure Search with SMARTS Expressions
This section provides a tutorial example on how to use SMARTS expressions string to do substructure search using 'obabel ... -s ...' command with Open Babel. 2022-11-01, ∼220🔥, 0💬

Install RDKit Binary Package for CentOS
This section provides some notes on trying to find a RDKit binary package for my CentOS computer, but with no success. 2022-10-13, ∼219🔥, 0💬

What Is rdkit.Chem.rdchem Module
This section provides a quick introduction of the core module of the RDKit library, rdkit.Chem.rdchem, which provides core chemistry functionalities to create and convert molecules and related objects. 2022-10-05, ∼219🔥, 0💬

Scale SVG Images using "viewBox" Attribute
This section provides a tutorial example on how to scale SVG images by changing 'viewBox' attributes in molecule SVG file generated by Open Babel 'obabel ... -o svg' command. 2022-10-19, ∼218🔥, 0💬

Hash over Double Bond by Open Babel
This section provides a tutorial example demonstrating how Open Babel 'correcting' wedge-hash bond representations of stereo centers from molecule input data. 2022-10-14, ∼217🔥, 0💬

Impact of 'branchedPaths' on RDKFingerprint()
This section provides a tutorial example on impact of the 'branchedPaths' option on fingerprint generation with rdkit.Chem.rdmolops.RDKFingerp rint()function. 2023-04-04, ∼216🔥, 0💬

"obenergy" - Calculate Molecule Energy
This section provides a quick introduction on the 'obenergy' command provided in Open Babel package to calculate molecule energy. 2022-10-07, ∼216🔥, 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