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"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, ∼179🔥, 0💬

Impact of 'fromAtoms' on GetMorganFingerprint()
This section provides a tutorial example on impact of the 'fromAtoms' option on fingerprint generation with rdkit.Chem.rdMolDescriptors.Ge tMorganFingerprint()function. 2023-04-04, ∼178🔥, 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, ∼176🔥, 0💬

Try Python API with RDKit Native Code
This section provides a tutorial example on how to connect the Python API to RDKit native code. Unfortunately, it is not working because of the missing boost_python library. 2022-10-22, ∼176🔥, 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, ∼176🔥, 0💬

Impact of 'nBits' on GetHashedMorganFingerprint()
This section provides a tutorial example on impact of the 'nBits' option on fingerprint generation with rdkit.Chem.rdMolDescriptors.Ge tHashedMorganFingerprint()function. 2023-04-04, ∼173🔥, 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, ∼172🔥, 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, ∼172🔥, 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, ∼170🔥, 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, ∼170🔥, 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, ∼170🔥, 0💬

Impact of 'tgtDensity' on RDKFingerprint()
This section provides a tutorial example on impact of the 'tgtDensity' option on fingerprint generation with rdkit.Chem.rdmolops.RDKFingerp rint()function. 2023-04-04, ∼168🔥, 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, ∼167🔥, 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, ∼166🔥, 0💬

Hash Bond with Solid Line 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. 2022-10-20, ∼165🔥, 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, ∼159🔥, 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, ∼159🔥, 0💬

UnfoldedRDKFingerprintCountBased() Method in RDKit
This section provides a tutorial example on understanding the fingerprint generation algorithm used in the rdkit.Chem.rdmolops.UnfoldedRD KFingerprintCountBased()function. 2023-04-04, ∼158🔥, 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, ∼158🔥, 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, ∼156🔥, 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, ∼156🔥, 0💬

Substructure Search with Wildcard Bond "~"
This section provides a tutorial example on how to use '~' to represent a wildcard bond in SMARTS string to do substructure search using 'obabel ... -s ...' command with Open Babel. 2022-10-17, ∼153🔥, 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, ∼146🔥, 0💬

Substructure Search with Wildcard Atom "*"
This section provides a tutorial example on how to use '*' to represent a wildcard atom in SMARTS string to do substructure search using 'obabel ... -s ...' command with Open Babel. 2022-11-11, ∼141🔥, 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