(3) Extended-connectivity fingerprints (ECFPs), as implemented in the RDkit package, were utilized . These fingerprints are based on the distinctiveness of the environments surrounding individual atoms, pairs of atoms, and trios of atoms. The types of atoms, bonds, and their connectivity were assessed and encoded as a binary vector with a length of 1024, where a '1' indicates the presence of a specific subfragment, and a '0' denotes its absence. We further adapted the ECFPs by assigning a weight to each bit corresponding to the number of occurrences, n, of that bit. As a result, the vectors are encoded using '0's and n i values, where n i represents the number of times subfragment i appears in a molecule (sample). We refer to this modified descriptor as w-ECFP. Additionally, temperature data were normalized to the maximum observed value (469.15 K) and incorporated into the fingerprint as an additional column. The feature space comprises 1025 dimensions.