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rdkit.Chem.Draw.rdMolDraw2D.MolDraw2DCairo - Molecule PNG Image
This section provides a quick introduction on the rdkit.Chem.Draw.rdMolDraw2D.Mo lDraw2DCairoclass, which creates 2D molecule drawings in PNG format. 2022-10-01, ∼947🔥, 0💬

SDF (Structure Data File)
This chapter provides quick introductions about molecules, molecular formula, atomic bonds and molecule structures. 2023-05-04, ∼861🔥, 1💬

💬 2023-05-04 Siobhan: This is so helpful to me. Thank you so much!

Full Version in PDF/EPUB
This section provides information on how to obtain the full version of this book in PDF, EPUB, or other format. 2022-10-01, ∼781🔥, 0💬

rdkit.Chem.Draw - Handle Molecule Images
This chapter provides introductions and tutorial examples on rdkit.Chem.Draw module. Topics include introduction of rdkit.Chem.rdDepictor module; module methods to get molecule images quickly; sub-modules to draw molecule images with better controls. 2022-10-01, ∼741🔥, 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, ∼740🔥, 0💬

Open Babel Installation Options on Linux
This section provides a quick introduction of Open Babel installation options for Linux computers. 2022-12-27, ∼727🔥, 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!

"obabel --append ..." - Calculate Molecule Properties
This section provides a tutorial example on how to calculate molecule properties and append them to the 'title' field using Open Babel 'obabel' command. 2022-10-01, ∼714🔥, 0💬

What Is rdkit.Chem.Draw Module
This section provides a quick introduction of the core module of the RDKit library, rdkit.Chem.Draw, which functionalities to create molecule images in different formats as displaying images, internal objects, or external files. 2022-10-01, ∼691🔥, 0💬

GetMorganFingerprintAsBitVect() Method in RDKit
This section provides a quick introduction on the rdkit.Chem.rdMolDescriptors.Ge tMorganFingerprintAsBitVect()Method in the RDKit library. 2023-04-04, ∼662🔥, 0💬

rdkit.Chem.rdDepictor - Compute 2D Coordinates
This chapter provides introductions and tutorial examples on rdkit.Chem.rdDepictor module. Topics include introduction of rdkit.Chem.rdDepictor module and its main methods to depict a molecule in a 2 dimensional space. 2022-10-01, ∼655🔥, 0💬

Chirality Representations in SMILES
This section provides a quick introduction on chirality representations in SMILES. Different types of chirality are represented in as different chiral class codes in an format of [x@ccn]. 2022-10-01, ∼645🔥, 0💬

RDKit rdMolDraw2D.PrepareAndDrawMolecule - Substructure Highlight
This section provides a tutorial example on how to highlight a substructure in a molecule with m.GetSubstructMatch(s) and rdMolDraw2D.PrepareAndDrawMole cule()methods in RDKit library. 2022-10-01, ∼641🔥, 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, ∼637🔥, 0💬

rdkit.Chem.Draw.MolDrawing.DrawingOptions Class
This section provides a tutorial example on how to use rdkit.Chem.Draw.DrawingOptions class, presenting a set of molecule drawing options. But I could not find a way to use it. 2022-10-01, ∼627🔥, 0💬

"obabel ... -f # -l #" - Split Large Molecule File
This section provides tutorial examples on how to extract a chunk of molecules from a large molecule file with Open Babel 'obabel' command option arguments. 2022-10-01, ∼618🔥, 0💬

"obabel ... --gen2D" - Calculated 2D Coordinates
This section provides tutorial examples on how to use Open Babel command '--gen2D' option to calculate 2D coordinates of each atom in the given molecule. 2022-05-20, ∼599🔥, 0💬

What Is rdkit.Chem.rdDepictor Module
This section provides a quick introduction of the molecule file module of the RDKit library, rdkit.Chem.rdDepictor, which provides functionalities to depict a molecule in a 2 dimensional space. 2022-10-01, ∼589🔥, 0💬

Molecule Core and Sidechains Decomposition with RDKit
This section provides a tutorial example on decomposing a molecule into a core substructure and its sidechains using RDKit library. 2022-10-01, ∼541🔥, 0💬

SDMolSupplier/SDWriter for SDF Files
This section provides a tutorial example on how to use rdkit.Chem.rdmolfiles.SDMolSup plier(f)and rdkit.Chem.rdmolfiles.SDWriter (f)methods to handle SDF files with multiple molecules. 2022-10-04, ∼533🔥, 0💬

Open Source Code for AlphaFold
This section provides a quick introduction on the open source code for AlphaFold provided at github.net. High level steps are also provided to download and run the open source code. 2022-10-01, ∼526🔥, 0💬

RDKit: Open-Source Cheminformatics Software
This chapter provides introductions and tutorial examples on RDKit, an open-source cheminformatics software. Topics include installing options; install RDKit Python library with Anaconda; trying to find RDKit binary package for CentOS systems; building RDKit from source code; testing RDKit C++ API; ... 2023-12-13, ∼525🔥, 1💬

💬 2023-12-13 Himani shivhare: Can you help me? In preparing spectral data of organosilen?

MolFromMolBlock/MolToMolBlock for Mol Block
This section provides a tutorial example on how to use rdkit.Chem.rdmolfiles.MolFromM olBlock(s)and rdkit.Chem.rdmolfiles.MolToMol Block(m)methods to handle molecules expressed in Mol blocks. 2022-10-04, ∼512🔥, 0💬

What Is rdkit.Chem.rdmolops Module
This section provides a quick introduction of the rdkit.Chem.rdmolops module in RDKit library, which provides many functionalities to manipulate molecules. 2022-10-01, ∼507🔥, 0💬

Hydrogen Representations in SMILES
This section provides a quick introduction on hydrogen representations in SMILES. Hydrogens are represented explicitly as atoms 'O([H])[H]', explicitly as counts '[OH2]', or implicitly like 'O'. 2022-10-01, ∼505🔥, 0💬

< 1 2 3 4 5 6 7 … > >>   ∑: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