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"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, ∼365🔥, 2💬
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, ∼1261🔥, 1💬
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, ∼1914🔥, 2💬
SDF (Structure Data File)
This chapter provides quick introductions about molecules, molecular formula, atomic bonds and molecule structures. 2023-05-04, ∼692🔥, 1💬
💬 2023-05-04 Siobhan: This is so helpful to me. Thank you so much!
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, ∼203🔥, 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, ∼136🔥, 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, ∼221🔥, 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, ∼347🔥, 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, ∼146🔥, 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, ∼222🔥, 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, ∼111🔥, 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, ∼578🔥, 0💬
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