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Read Stereoinformation from Input with Open Babel
This section provides a quick introduction how stereochemistry information is stored in input molecule data in 3 ways: 0D, 2D, and 3D. 2022-10-10, ∼339🔥, 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, ∼339🔥, 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, ∼338🔥, 0💬

Impact of 'fpSize' on RDKFingerprint()
This section provides a tutorial example on impact of the 'fpSize' option on fingerprint generation with rdkit.Chem.rdmolops.RDKFingerp rint()function. 2023-04-04, ∼335🔥, 0💬

Write Stereoinformation to Output by Open Babel
This section provides a quick introduction on how stereoinformation is written to output by Open Babel. 2022-10-27, ∼330🔥, 0💬

"obconformer" - Generate Best Conformer
This section provides a quick introduction on the 'obconformer' command provided in Open Babel package to generate best conformer. 2022-10-08, ∼327🔥, 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, ∼324🔥, 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, ∼324🔥, 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, ∼323🔥, 0💬

Impact of 'maxPath' on RDKFingerprint()
This section provides a tutorial example on impact of the 'maxPath' option on fingerprint generation with rdkit.Chem.rdmolops.RDKFingerp rint()function. 2023-04-04, ∼322🔥, 0💬

Stereo Perception Performed by Open Babel
This section provides a quick introduction on the stereo perception performed by Open Babel, which is the process of constructing stereo centers with stereoinformation received from input data. 2022-10-08, ∼321🔥, 0💬

Build RDKit from Source Code on CentOS System
This section provides a tutorial example on how to install RDKit from source code on CentOS Linux systems, using GCC C/C++, make, cmake tools. 2022-10-09, ∼315🔥, 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, ∼315🔥, 0💬

Wedge-Hash Bond Changed 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. 2022-11-20, ∼314🔥, 0💬

Impact of 'useBondOrder' on RDKFingerprint()
This section provides a tutorial example on impact of the 'useBondOrder' option on fingerprint generation with rdkit.Chem.rdmolops.RDKFingerp rint()function. 2023-04-04, ∼311🔥, 0💬

"obabel ... -o svg -xd" - Hide Molecule Name
This section provides a tutorial example on how to hide molecule names in SVG output pictures with '-xd' option using Open Babel. 2022-10-05, ∼311🔥, 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, ∼305🔥, 0💬

"obprobe" - Create Electrostatic Probe Grid
This section provides a quick introduction on the 'obprobe' command provided in Open Babel package to create electrostatic probe grid. 2022-10-21, ∼302🔥, 0💬

"obgrep" - Search Molecules using SMARTS
This section provides a quick introduction on the 'obgrep' command provided in Open Babel package to search molecules using SMARTS. 2022-12-04, ∼292🔥, 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, ∼291🔥, 0💬

What Is Stereochemistry
This section provides a quick introduction on stereochemistry, which is the study of stereoisomers, which are molecules having same atoms and same connectivities, but with different spatial arrangements. 2022-11-14, ∼289🔥, 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, ∼288🔥, 0💬

Impact of 'useBondTypes' on GetMorganFingerprint()
This section provides a tutorial example on impact of the 'useBondTypes' option on fingerprint generation with rdkit.Chem.rdMolDescriptors.Ge tMorganFingerprint()function. 2023-04-04, ∼277🔥, 0💬

"babel ... -o svg -xd -xP300" - Open Babel 2.4 Bug
This section provides a tutorial example demonstrating a code bug in 'babel -o svg -xd -xP300' command in Open Babel 2.4. 2022-10-13, ∼276🔥, 0💬

<< < … 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