Interface RDKitModule

SubstructLibrary

get_inchikey_for_inchi

• get_inchikey_for_inchi(inchi): string

• Get the InChI key for an InChI string

  Parameters

  • inchi: string

    InChI string

  Returns string

get_mol

• get_mol(input, details_json?): null | JSMol

• Create a molecule from a variety of input strings. This will return null if the input is invalid.

  Parameters

  • input: string

    SMILES / SMARTS / MolFile / JSON string

  • Optional details_json: string

    Optional

  Returns null | JSMol

get_mol_copy

• get_mol_copy(other): JSMol

• Create a copy of a molecule

  Parameters

  • other: JSMol

    molecule to copy

  Returns JSMol

get_mol_from_pickle

• get_mol_from_pickle(pkl): JSMol

• Create a molecule from a pickle string

  Parameters

  • pkl: string

    pickle string

  Returns JSMol

get_mol_from_uint8array

• get_mol_from_uint8array(pklAsUInt8Array): JSMol

• Create a molecule from an integer array

  Parameters

  • pklAsUInt8Array: Uint8Array

    unsigned integer array

  Returns JSMol

get_qmol

• get_qmol(input): null | JSMol

• Create a query molecule This will return null if the input is invalid.

  Parameters

  • input: string

    SMARTS string

  Returns null | JSMol

prefer_coordgen

• prefer_coordgen(prefer): void

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

  Parameters

  • prefer: boolean

  Returns void

use_legacy_stereo_perception

• use_legacy_stereo_perception(value): void

• Set whether to use legacy stereo perception

  Parameters

  • value: boolean

  Returns void

version

• version(): string

• Get the version number of the RDKit module

  Returns string