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Command Line Tools Provided by Open Babel
This chapter provides introductions and tutorial examples on various command line tools provided by Open Babel. Topics include 'obconformer' to generate the best conformer; 'obfit' to superimpose two molecules; 'obgen' to generate 3D structures; 'obgrep' to search substructures; 'obminimize' to opti... 2022-10-06, ∼203🔥, 0💬

List of Open Babel Command Line Tools
This section provides a list of command line tools provided by Open Babel. 2022-10-08, ∼199🔥, 0💬

What Is RDKit
This section provides a quick introduction of RDKit, a collection of cheminformatics and machine-learning software written in C++ and Python. 2022-10-19, ∼198🔥, 0💬

rdkit.Chem.rdchem - The Core Module
This chapter provides introductions and tutorial examples on rdkit.Chem.rdchem module. Topics include introduction of rdkit.Chem.rdchem module and its main classes: Mol, Atom, Bond, RWMol. 2022-10-16, ∼194🔥, 0💬

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, ∼190🔥, 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, ∼186🔥, 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, ∼184🔥, 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, ∼183🔥, 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, ∼179🔥, 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, ∼167🔥, 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, ∼165🔥, 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, ∼163🔥, 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, ∼161🔥, 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, ∼160🔥, 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, ∼158🔥, 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, ∼158🔥, 0💬

"obabel -s ..." Command - Substructure Search
This section provides a tutorial example on how to use 'obabel ... -s ...' command to do substructure search with Open Babel. 2022-10-05, ∼156🔥, 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, ∼155🔥, 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, ∼155🔥, 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, ∼155🔥, 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, ∼153🔥, 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, ∼153🔥, 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, ∼151🔥, 0💬

Fingerprint Index for Fastsearch with Open Babel
This chapter provides introductions and tutorial examples on using Fastsearch Index file with Open Babel. Topics include generating Fastsearch (or Fingerprint) Index file; similarity search and substructure search with fingerprint index files. 2022-10-05, ∼150🔥, 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 Reference REST SOAP Sorting Swing TV Series UML Unicode VBScript Web Web-Services Windows WSDL XML XMLPad XSD XSL-FO