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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, ∼219🔥, 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, ∼217🔥, 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, ∼214🔥, 0💬

List of Open Babel Command Line Tools
This section provides a list of command line tools provided by Open Babel.
2022-10-08, ∼208🔥, 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, ∼202🔥, 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, ∼197🔥, 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, ∼190🔥, 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, ∼189🔥, 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, ∼186🔥, 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, ∼180🔥, 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, ∼180🔥, 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, ∼179🔥, 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, ∼175🔥, 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, ∼175🔥, 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, ∼174🔥, 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, ∼173🔥, 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, ∼173🔥, 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, ∼171🔥, 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, ∼170🔥, 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, ∼167🔥, 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, ∼167🔥, 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, ∼167🔥, 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, ∼166🔥, 0💬

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, ∼164🔥, 0💬

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