Interface RDKitModule

The main RDKit module

Hierarchy

  • RDKitModule

Properties

SubstructLibrary

Methods

get_inchikey_for_inchi get_mol get_mol_copy get_mol_from_pickle get_mol_from_uint8array get_qmol prefer_coordgen use_legacy_stereo_perception version

Properties

SubstructLibrary

SubstructLibrary: SubstructLibraryConstructor

Methods

get_inchikey_for_inchi

  • Get the InChI key for an InChI string

    Parameters

    • inchi: string

      InChI string

    Returns string

get_mol

  • Create a molecule from a variety of input strings

    Parameters

    • input: string

      SMILES / SMARTS / MolFile / InChI / JSON string

    • Optional details_json: string

    Returns JSMol

get_mol_copy

  • Create a copy of a molecule

    Parameters

    • other: JSMol

      molecule to copy

    Returns JSMol

get_mol_from_pickle

  • Create a molecule from a pickle string

    Parameters

    • pkl: string

      pickle string

    Returns JSMol

get_mol_from_uint8array

  • Create a molecule from an integer array

    Parameters

    • pklAsUInt8Array: Uint8Array

      unsigned integer array

    Returns JSMol

get_qmol

  • Create a query molecule

    Parameters

    • input: string

      SMARTS string

    Returns JSMol

prefer_coordgen

  • Set whether to prefer the CoordGen library's algorithm for coordinate generation

    Parameters

    • prefer: boolean

    Returns void

use_legacy_stereo_perception

  • Set whether to use legacy stereo perception

    Parameters

    • value: boolean

    Returns void

version

  • Get the version number of the RDKit module

    Returns string

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