This repository contains the example codes and data for the journal article "Quantum-Inspired Approach to Natural Product Structure Elucidation".
CASE: Computer-Assisted Structure Elucidation, DA: Digital Annealer
The example code to run DA to find solutions using Ophiopogon japonicus scaffold 1 and configuration 1 shown in the paper
Only the data used in in this study is explained.
s0000009929(scaffold ID) 8 8 4362.736772999938 67.04219899999998 4(number of configurations) 4(number of sidechains for this configuration) 0(sidechain at position 0) 1(position 1) 20(position 20) 2(position 2) 5 ALLDB0000009095 ALLDB0000055239 ALLDB0000142322 ALLDB0000160953 ALLDB0000186912 5 0 1 20 2 5 1 ALLDB0000054755 5 0 1 20 2 16 1 ALLDB0000159623 3 0 1 20 1 ALLDB0000172974 21(positions in this scaffold) 0(position 0) 2(possible sidechains) []C([H])([H])[H] (SMILES of this sidechain) 6 1(valence) 1.3362791E-5(probability) 15.023475000000001(molecular weight) 0.0 []C([H])=O 2 1 4.4542635E-6 29.002740000000003 0.0 1 2 ...