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"obabel -a..." - Extra Options for Input Reading
This section provides a tutorial example on how to pass extra options to Open Babel 'obabel' command for reading molecule data in a specific format. 2022-10-01, ∼260🔥, 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, ∼260🔥, 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, ∼259🔥, 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, ∼255🔥, 0💬

List of Open Babel Command Line Tools
This section provides a list of command line tools provided by Open Babel. 2022-10-08, ∼247🔥, 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, ∼231🔥, 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, ∼228🔥, 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, ∼227🔥, 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, ∼221🔥, 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, ∼219🔥, 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, ∼218🔥, 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, ∼218🔥, 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, ∼216🔥, 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, ∼216🔥, 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, ∼215🔥, 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, ∼213🔥, 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, ∼211🔥, 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, ∼211🔥, 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, ∼211🔥, 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, ∼210🔥, 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, ∼210🔥, 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, ∼210🔥, 0💬

"obrotate" - Rotate Dihedral Angles with SMARTS
This section provides a quick introduction on the 'obrotamer' command provided in Open Babel package to rotate dihedral angles with SMARTS. 2022-10-26, ∼209🔥, 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, ∼207🔥, 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