Vervollständigung eines Unvollständigen Satzes von Permutationen Molekularer Strukturen

Details

Veröffentlichungs-Nr.

EP4712086

Anmeldetag

13. September 2024

Veröffentlichung

18. März 2026

Rechtsraum

EP

IPC

G16C20/00

Abstract

The present invention relates to an apparatus (10) for completing an incomplete set of permutations (31) representing a plurality of equivalent sets (30) of molecular structures, for example for simulating NMR spectra (40) and/or thermodynamic properties and/or chemical reactions, comprising: an interface (60) for receiving input data (70) relating to the incomplete set of permutations (31), a processing unit (80) for (a) converting the incomplete set of permutations (31) into a plurality of permutation matrices (32), wherein each permutation matrix preferably represents one individual molecular structure, (b) generating a new permutation matrix (34) by multiplying (33) one individual permutation matrix of the plurality of permutation matrices (32) with another individual permutation matrix of the plurality of permutation matrices (32) or with itself, (c) comparing (35) the new permutation matrix (34) with the plurality of permutation matrices (32) for determining if the new permutation matrix (34) is identical or not identical to any other individual permutation matrix of the plurality of permutation matrices (32), (d) including (36) the new permutation matrix (34) into the plurality of permutation matrices (32), if the new permutation matrix (34) is not identical to any other individual permutation matrix of the plurality of permutation matrices (32), (e) repeating (b) to (d), at least until all possible different multiplications (33) within the plurality of permutation matrices (32), including the multiplications of individual permutation matrices with themselves, have been performed. The present invention further relates to a method for completing an incomplete set of permutations (31), a computer program, a data carrier signal and a computer-readable medium.

Anmelder

Firma

HQS Quantum Simulations GmbH

Land

🇩🇪 Deutschland

Fachgebiete