MORE-QX, an extended dataset version for "MORE-Q, Dataset for molecular olfactorial receptor engineering by quantum mechanics"

We introduce the MORE-Q dataset, a quantum-mechanical (QM) dataset encompassing the structural and electronic data of non-covalent molecular sensors formed by combining 18 mucin-derived olfactorial receptors with 102 body odor volatilome (BOV) molecules. To have a better understanding of their intra- and inter-molecular interactions, we have performed accurate QM calculations in different stages of the sensor design and, accordingly, MORE-Q splits into three subsets: i) MORE-Q-G1: QM data of 18 receptors and 102 BOV molecules, ii) MORE-Q-G2: QM data of 23, 838 BOV-receptor configurations, and iii) MORE-Q-G3: QM data of 1, 836 BOV-receptor-graphene systems. Each subset involves geometries optimized using GFN2-xTB with D4 dispersion correction and up to 39 physicochemical properties, including global and local properties as well as binding features, all computed at the tightly converged PBE+D3 level of theory. By addressing BOV-receptor-graphene systems from a QM perspective, MORE-Q can serve as a benchmark dataset for state-of-the-art machine learning methods developed to predict binding features. This, in turn, can provide valuable insights for developing the next-generation mucin-derived olfactory receptor sensing devices. The original MORE-Q dataset is provided in 3 HDF5 based files. One can refer to the manuscript: https://doi.org/10.1038/s41597-025-04616-6 ######### Splitting line for MORE-QX, an extended version of MORE-Q ########### To approximate the thermodynamic ensemble and the conformer effects, we expanded the MORE-Q dataset into MORE-QX by sampling multiple low-energy BOV–receptor dimer (DM) conformers adsorbed on graphene. This process increased the number of BOV–receptor–graphene complexes from 1,836 to 10,441, leading to exMORE-G-Q1, exMORE-G-Q2, and exMORE-G-Q3 subsets. The only difference in the HDF5 structure between the MORE-Q and MORE-QX subsets is that we added 'DM' keys after the 'REC' and 'OM' keys as indicators for the low-energy conformers taken from the dimer subset exMORE-G-Q2. Usage: python ex_createDF.py -ds all Update: the extraction issue in G2 has been resolved.