Klassifizierung Molekularer Strukturen in Äquivalente Mengen

Details

Veröffentlichungs-Nr.

EP4712087

Anmeldetag

13. September 2024

Veröffentlichung

18. März 2026

Rechtsraum

EP

IPC

G16C20/00

Abstract

The present invention relates to an apparatus (10) for classifying a plurality of molecular structures (20) into a plurality of equivalent sets (30), comprising: an interface (60) for receiving input data (70) relating to the molecular structures (20) to be classified and at least one tolerance parameter for setting a tolerance, a processing unit (80) for generating a plurality of graphs (100) from the plurality of molecular structures (20), comparing (120) each individual graph from the plurality of graphs (100) to all other individual graphs, determining whether the graphs are equivalent or non-equivalent within the tolerance based on the tolerance parameter, and classifying the graphs (100) into the plurality of equivalent sets (30), wherein each individual equivalent set of the plurality of equivalent sets (30) is non-equivalent to all other equivalent sets (30). The present invention further relates to a method for classifying a plurality of molecular structures (20) into a plurality of equivalent sets (30), a computer program, a data carrier signal and a computer-readable medium.

Anmelder

Firma

HQS Quantum Simulations GmbH

Land

🇩🇪 Deutschland

Fachgebiete