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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, ∼401🔥, 0💬

Similarity Search with Open Babel
This chapter provides introductions and tutorial examples on Open Babel 'obabel ... -o fpt' command to do molecule similarity search. Topics include performing similarity search; generating different types of molecule fingerprints; displaying fingerprint ragments. 2022-10-13, ∼401🔥, 0💬

"obabel ... -o svg -xC" - Hide Terminal C in SVG
This section provides a tutorial example how to hide carbon symbol 'C' on a terminal carbon atoms in a molecule SVG picture using the Open Babel 'obabel ... -o svg -xC' command. 2022-10-01, ∼401🔥, 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, ∼400🔥, 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, ∼393🔥, 0💬

SmilesMolSupplier/SDWriter for SMILES Files
This section provides a tutorial example on how to use rdkit.Chem.rdmolfiles.SmilesMo lSupplier(f)and rdkit.Chem.rdmolfiles.SDWriter (f)methods to handle SMILES files with multiple molecules. 2022-10-10, ∼378🔥, 0💬

List of Open Babel Command Line Tools
This section provides a list of command line tools provided by Open Babel. 2022-10-08, ∼372🔥, 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, ∼367🔥, 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, ∼367🔥, 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, ∼366🔥, 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, ∼363🔥, 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, ∼360🔥, 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, ∼358🔥, 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, ∼357🔥, 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, ∼357🔥, 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, ∼355🔥, 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, ∼351🔥, 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, ∼351🔥, 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, ∼351🔥, 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, ∼348🔥, 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, ∼348🔥, 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, ∼346🔥, 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, ∼343🔥, 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, ∼340🔥, 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