RepEngineFP

Bases: RepEngineBase

Class RepEngineFP is a subclass of RepEngineBase designed for computing molecular fingerprints (FPs) using popular fingerprinting algorithms such as ECFP or FCFP. This engine generates fixed-length bit vectors representing molecular structures based on their topological features.

Attributes: :type engine: str :param engine: The name of the engine. Default is 'fp', indicating a fingerprint-based representation.

:type nbits: int
:param nbits: The length of the fingerprint bit vector. This determines the number of bits in the fingerprint.

:type radius: int
:param radius: The radius parameter used for fingerprint generation, determining the neighborhood size around each atom.

:type name: str
:param name: The name of the fingerprint generator, which includes the engine type, `nbits`, and `radius`.

:type generator: object
:param generator: The fingerprint generator object, loaded based on the specified `rep` type.

Initializes the RepEngineFP with the specified representation type, fingerprint size, and radius.

dim()

Returns the dimensionality (bit size) of the generated fingerprint.