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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, ∼298🔥, 0💬

Resources and Tools
This section provides a list of resources and tools for molecule study. 2022-10-01, ∼297🔥, 0💬

"obabel ... -o svg -xP300" - Control Image Size
This section provides a tutorial example on how to control molecule SVG image size using the Open Babel 'obabel ... -o svg -xPnnn' command. 2022-10-01, ∼295🔥, 0💬

"obminimize" - Optimize Geometry/Energy of Molecule
This section provides a quick introduction on the 'obminimize' command provided in Open Babel package to optimize geometry and energy of molecules. 2022-10-19, ∼294🔥, 0💬

Download AlphaFold Package and Databases
This section provides a tutorial example on how to download AlphaFold open source package and required databases. 2022-10-01, ∼291🔥, 0💬

Cheminformatics Related Terminologies
This section provides a list of commonly used terminologies related to molecule study. 2022-10-01, ∼289🔥, 0💬

Install StoneMIND Collector Client on Windows
This section provides a tutorial example on how to install StoneMIND Collector client on a Windows computer. 2022-10-01, ∼287🔥, 0💬

"obabel" vs. "babel" Open Babel Commands
This section provides a quick summary of differences between on Open Babel 'obabel' new command and 'babel' old command. 2022-10-01, ∼278🔥, 0💬

"obgen" - Generate Molecule 3D Structures
This section provides a quick introduction on the 'obgen' command provided in Open Babel package to generate molecule 3D structure. 2022-10-07, ∼277🔥, 0💬

"obabel -o svg" - Molecule Picture in SVG
This section provides a quick introduction on Open Babel 'obabel -o svg' command to generate molecule picture in SVG (Scalable Vector Graphics) format. 2022-10-01, ∼275🔥, 0💬

Branch Represenations in SMILES
This section provides a quick introduction on branch represenations in SMILES. An extra bond and its connected branch of atoms is represented in round brackets (...) inserted after the bonding atom and before any existing bonds. 2022-10-01, ∼274🔥, 0💬

"obabel -x..." - Extra Options for Output Writing
This section provides a tutorial example on how to pass extra options to Open Babel 'obabel' command for writing molecule data in a specific format. 2022-10-01, ∼273🔥, 0💬

Tetrahedral Centers in SMILES
This section provides a quick introduction on Tetrahedral centers in SMILES. '@' is appended to a tetrahedral center atom in square brackets [] to indicate that the next 3 branches are in anticlockwise order when looking at them from the preceding bond diretion. 2022-10-01, ∼268🔥, 0💬

Morgan Fingerprint Generator in RDKit for FCFP
This section provides a tutorial on how to generate FCFP fingerprints with the Morgan Fingerprint Generator in the RDKit library. 2023-04-04, ∼258🔥, 0💬

Stereochemistry with Open Babel
This chapter provides introductions and tutorial examples on stereochemistry with Open Babel. Topics include introduction of stereochemistry; reading stereochemistry information from input molecule defined in 0D, 2D and 3D format; Stereo Perception performed by Open Babel. 2022-10-10, ∼252🔥, 0💬

"obabel -... --..." - Generic Conversion Options
This section provides quick introductions on generic conversion options for the Open Babel 'obabel' command that apply to all formats. 2022-10-01, ∼252🔥, 0💬

What Is RDKit
This section provides a quick introduction of RDKit, a collection of cheminformatics and machine-learning software written in C++ and Python. 2022-10-19, ∼251🔥, 0💬

Command Line Tools Provided by Open Babel
This chapter provides introductions and tutorial examples on various command line tools provided by Open Babel. Topics include 'obconformer' to generate the best conformer; 'obfit' to superimpose two molecules; 'obgen' to generate 3D structures; 'obgrep' to search substructures; 'obminimize' to opti... 2022-10-06, ∼251🔥, 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, ∼247🔥, 0💬

"obabel ... -o svg" - Two "svg" XML Tag Levels
This section provides a quick introduction of two 'svg' tag levels used in the SVG XML source code generated by Open Babel 'obabel ... -o svg' command. 2022-10-01, ∼246🔥, 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, ∼240🔥, 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, ∼239🔥, 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, ∼238🔥, 0💬

Directional Bonds in SMILES
This section provides a quick introduction on directional bonds in SMILES. Directional bonds, '/' and '\', are used to identify different configurations on additional atoms connected a pair of double-bond connected atoms. 2022-10-01, ∼237🔥, 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