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What Is rdkit.Chem.rdchem Module
This section provides a quick introduction of the core module of the RDKit library, rdkit.Chem.rdchem, which provides core chemistry functionalities to create and convert molecules and related objects. 2022-10-05, ∼312🔥, 0💬

"obabel -s ..." Command - Substructure Search
This section provides a tutorial example on how to use 'obabel ... -s ...' command to do substructure search with Open Babel. 2022-10-05, ∼288🔥, 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💬

Fingerprint Index for Fastsearch with Open Babel
This chapter provides introductions and tutorial examples on using Fastsearch Index file with Open Babel. Topics include generating Fastsearch (or Fingerprint) Index file; similarity search and substructure search with fingerprint index files. 2022-10-05, ∼291🔥, 0💬

Install RDKit in an Anaconda Environment
This section provides a tutorial example on how to install RDKit Python library in an Anaconda environment. It's easy and fast. 2022-10-05, ∼475🔥, 0💬

"obabel ... -o svg -xd" - Hide Molecule Name
This section provides a tutorial example on how to hide molecule names in SVG output pictures with '-xd' option using Open Babel. 2022-10-05, ∼311🔥, 0💬

rdkit.Chem.rdmolfiles - Molecular File Module
This chapter provides introductions and tutorial examples on rdkit.Chem.rdmolfiles module. Topics include introduction of rdkit.Chem.rdmolfiles module and its main methods to convert molecules from and to different text presentations as SMILES, Mol Blocks (SDF), etc.. 2022-10-05, ∼501🔥, 0💬

rdkit.Chem.rdchem.Mol - The Molecule Class
This section provides a quick introduction of the rdkit.Chem.rdchem.Mol class, which represents a molecule with its properties, child objcts, and operation methods. 2022-10-04, ∼600🔥, 0💬

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, ∼746🔥, 0💬

rdkit.Chem.rdchem.Atom - The Atom Class
This section provides a quick introduction of the rdkit.Chem.rdchem.Atom class, which represents an atom with its properties, associated objcts, and operation methods. 2022-10-04, ∼671🔥, 0💬

rdkit.Chem.rdchem.Bond - The Bond Class
This section provides a quick introduction of the rdkit.Chem.rdchem.Bond class, which represents a bond of two atoms in a molecule. 2022-10-04, ∼451🔥, 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, ∼831🔥, 0💬

rdkit.Chem.rdchem.RWMol - The RWMol Class
This section provides a quick introduction of the rdkit.Chem.rdchem.RWMol class, which is a sub-class of rdkit.Chem.rdchem.Mol class with additional read and write functionalities. 2022-10-04, ∼658🔥, 0💬

"obabel -h/-d" - Add/Remove Hydrogens in Molecule Data
This section provides a tutorial example on how to add or remove implicit hydrogen atoms in molecule data using Open Babel 'obabel' command. 2022-10-01, ∼2957🔥, 0💬

rdkit.Chem.Draw.rdMolDraw2D.MolDraw2DSVG - Molecule SVG Image
This section provides a quick introduction on the rdkit.Chem.Draw.rdMolDraw2D.Mo lDraw2DSVGclass, which creates 2D molecule drawings in SVG format. 2022-10-01, ∼2441🔥, 0💬

RDKit m.HasSubstructMatch(s) - Substructure Match
This section provides a tutorial example on how to perform substructure match with the m.HasSubstructMatch(s) method in RDKit library. 2022-10-01, ∼2280🔥, 0💬

MolToImage/MolToFile - Molecule PNG Image
This section provides a tutorial example on how to use rdkit.Chem.Draw.MolToImage(m) and rdkit.Chem.Draw.MolToFile(m, f) methods to generate molecule images in PNG format and store them in PIL objects or files. 2022-10-01, ∼2195🔥, 0💬

Install Open Babel on Windows Computers
This section provides a tutorial example on how to install Open Babel on a Windows computer. 2022-10-01, ∼2067🔥, 0💬

rdkit.Chem.rdFMCS - Maximum Common Substructure
This section provides a quick introduction on rdkit.Chem.rdFMCS module in RDKit library that provides functionalities to find the MCS (Maximum Common Substructure) of a set of molecules. 2022-10-01, ∼2015🔥, 0💬

Install Open Babel with Anaconda
This section provides a tutorial example on how to install Open Babel in an Anaconda (or Conda) environment on any computer system platform: Windows, macOS or Linux. 2022-10-01, ∼1937🔥, 0💬

StoneMIND Collector - Information Extraction System
This section provides a quick introduction of StoneMIND Collector, a free OCSR (Optical Chemical Structure Recognition) software provided by Stonewise. 2022-10-01, ∼1906🔥, 0💬

Open Babel Installation Options on macOS
This section provides a quick introduction of Open Babel installation options for macOS computers. 2022-10-01, ∼1581🔥, 0💬

Molecule Substructure Search with RDKit
This chapter provides introductions and tutorial examples on substructure search with RDKit library. Topics include substructure match with HasSubstructMatch() and GetSubstructMatch() methods; using SMARTS patterms as substructures; aligning molecule orientation with substructure; finding MCS (Maxim... 2022-10-01, ∼1566🔥, 0💬

RDKit GenerateDepictionMatching2DStructure(m, s) - Substructure Orientation
This section provides a tutorial example on how to draw multiple molecules with the same orientation as a common substructure. 2022-10-01, ∼1433🔥, 0💬

<< < 1 2 3 4 5 6 7 8 > >>   ∑: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