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Impact of 'nBits' on GetMorganFingerprintAsBitVect()
This section provides a tutorial example on impact of the 'nBits' option on fingerprint generation with rdkit.Chem.rdMolDescriptors.Ge tMorganFingerprintAsBitVect()function. 2023-04-04, ∼300🔥, 0💬

RDKFingerprint() Method in RDKit
This section provides a tutorial example on understanding the fingerprint generation algorithm used in the rdkit.Chem.rdmolops.RDKFingerp rint()function. 2023-04-04, ∼791🔥, 0💬

GetMorganFingerprint() Method in RDKit
This section provides a quick introduction on the rdkit.Chem.rdMolDescriptors.Ge tMorganFingerprint()Method in the RDKit library. 2023-04-04, ∼694🔥, 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, ∼141🔥, 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, ∼158🔥, 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, ∼170🔥, 0💬

Morgan Fingerprint Generator in RDKit
This chapter provides introductions and tutorial examples on Morgan Fingerprint Generator in RDKit. Topics include introduction of RDKFingerprint(), UnfoldedRDKFingerprintCountBas ed(),and GetRDKitFPGenerator() methods, impact of radius, useCounts, useBondTypes, and other options. 2023-04-03, ∼446🔥, 0💬

Introduction to Molecular Fingerprints
This chapter provides introductions to commonly used molecular fingerprint generation methods, including Morgan Algorithm, Daylight Method, CACTVS method, ECFP method and FCFP method. 2023-04-03, ∼329🔥, 0💬

Compile PyMol Source Code
This section provides a tutorial on how to download PyMol open source edition source code and compile it on macOS. Compilation failed with 'GL/glew.h' file not found. 2023-02-19, ∼496🔥, 2💬

💬 2023-02-19 Herong: Markf, I will try it. Thanks!

💬 2023-02-18 Markf: You need to install the glew-devel library

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, ∼192🔥, 0💬

"Open Babel Error in LoadAllPlugins" Error
This section provides a tutorial example on how to resolve the 'Open Babel Error in LoadAllPlugins' error by adding the the BABEL_LIBDIR environment variable. 2023-01-07, ∼476🔥, 0💬

Open Babel Installation Options on Linux
This section provides a quick introduction of Open Babel installation options for Linux computers. 2022-12-27, ∼745🔥, 1💬

💬 2022-12-27 ion kim: I am pharmacist from South Korea. I work in Romania. I want take this software in my Linux computer. Thank you!

"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💬

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, ∼178🔥, 0💬

Zoom In and Out on PyMol
This section provides a tutorial on how to zoom in and out the viewing window on PyMol. 2022-11-20, ∼4618🔥, 2💬

💬 2022-11-20 Anyos: thank you ! it helped me a lot!

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, ∼161🔥, 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, ∼142🔥, 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, ∼193🔥, 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, ∼191🔥, 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, ∼161🔥, 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💬

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, ∼177🔥, 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, ∼174🔥, 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💬

< 1 2 3 4 5 6 7 … > >>   ∑:170  Sort:Rank

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