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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, ∼485🔥, 1💬

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

"obabel -L formats" - List of File Formats Supported
This section provides a list of molecule file formats supported by Open Babel obtained by the 'obabel -L formats' command. 2023-11-28, ∼417🔥, 2💬

💬 2023-11-28 Herong: sh, the error message indicates that Open Babel is not able to read the input file torus.mop as a MOPAC Cartesian file. Here is ...

💬 2023-11-26 sh: Hi , First thanks second I tried obabel torus.mop -o orcainp tor.orcainp but is says "Invalid format in geometry specification"

What Is Canonical SMILES
This section provides a quick introduction of Canonical SMILES, uniquely identifies each molecule structure with single unique SMILE string. 2023-11-02, ∼1410🔥, 1💬

💬 2023-11-02 Magästica: Between canonical and isomerical smiles, what is the main difference? Is there a different purpose between smiles?

RDKit Substructure Search with SMARTS
This section provides a tutorial example on how to perform substructure search with a MARTS parttern using RDKit library. 2023-10-27, ∼2054🔥, 2💬

💬 2023-10-24 Herong: Starlet, I not sure if I fully understand you question. Can you give more examples?

💬 2023-10-10 Starlet Yuan: Hi ! I have a question. how to search a SMARTS substructure in another substructure ? For example, search "[Ch]" in "[Ch]C[Ch]" ...

MolFromSmiles/MolToSmiles for SMILES Format
This section provides a tutorial example on how to use rdkit.Chem.rdmolfiles.MolFromS miles(s)and rdkit.Chem.rdmolfiles.MolToSmi les(m)methods to handle molecules expressed in SMILES strings. 2023-06-06, ∼2899🔥, 1💬

💬 2023-06-06 Toh Sean Minki: hello i am minki toh

SDF (Structure Data File)
This chapter provides quick introductions about molecules, molecular formula, atomic bonds and molecule structures. 2023-05-04, ∼824🔥, 1💬

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

Daylight Fingerprint Generator in RDKit
This chapter provides introductions and tutorial examples on Daylight Fingerprint Generator in RDKit. Topics include introduction of RDKFingerprint(), UnfoldedRDKFingerprintCountBas ed(),and GetRDKitFPGenerator() methods, impact of maxPath, fpSize, branchedPaths, and other options. 2023-04-18, ∼306🔥, 0💬

Impact of 'invariants' on GetMorganFingerprint()
This section provides a tutorial example on impact of the 'invariants' option on fingerprint generation with rdkit.Chem.rdMolDescriptors.Ge tMorganFingerprint()function. 2023-04-04, ∼152🔥, 0💬

GetHashedMorganFingerprint() Method in RDKit
This section provides a quick introduction on the rdkit.Chem.rdMolDescriptors.Ge tHashedMorganFingerprint()Method in the RDKit library. 2023-04-04, ∼335🔥, 0💬

Impact of 'branchedPaths' on RDKFingerprint()
This section provides a tutorial example on impact of the 'branchedPaths' option on fingerprint generation with rdkit.Chem.rdmolops.RDKFingerp rint()function. 2023-04-04, ∼143🔥, 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, ∼164🔥, 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, ∼154🔥, 0💬

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, ∼182🔥, 0💬

GetRDKitFPGenerator() Method in RDKit
This section provides a quick introduction on the rdkit.Chem.rdFingerprintGenera tor.GetRDKitFPGenerator()Method in the RDKit library. 2023-04-04, ∼347🔥, 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, ∼583🔥, 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, ∼138🔥, 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, ∼178🔥, 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, ∼141🔥, 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, ∼202🔥, 0💬

What Is Morgan Fingerprint Generator in RDKit
This section provides a quick introduction on the Morgan Fingerprint Generator provided in the RDKit library. 2023-04-04, ∼345🔥, 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, ∼147🔥, 0💬

Impact of 'fpSize' on RDKFingerprint()
This section provides a tutorial example on impact of the 'fpSize' option on fingerprint generation with rdkit.Chem.rdmolops.RDKFingerp rint()function. 2023-04-04, ∼137🔥, 0💬

GetMorganGenerator() Method in RDKit
This section provides a quick introduction on the rdkit.Chem.rdFingerprintGenera tor.GetMorganGenerator()Method in the RDKit library. 2023-04-04, ∼1202🔥, 0💬

Impact of 'useBondOrder' on RDKFingerprint()
This section provides a tutorial example on impact of the 'useBondOrder' option on fingerprint generation with rdkit.Chem.rdmolops.RDKFingerp rint()function. 2023-04-04, ∼132🔥, 0💬

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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 Reference REST SOAP Sorting Swing TV Series UML Unicode VBScript Web Web-Services Windows WSDL XML XMLPad XSD XSL-FO