Two distinct labels, single anchor and multiple anchors, categorize 16 predefined functional groups. A single anchor implies that the fragment can connect with only one other fragment, while multiple anchors indicate the ability to connect with more than one frag-230 ment, infusing complexity into the fragmentation procedure. Furthermore, recognizing their unique properties, we retain circular structures as functional groups and classify them as circular anchor(s) as the third label. Despite the numerous variations, the circular structure in a molecule can be easily identified by examining the connectivity of its atoms and the type of their bonds. During the fragmentation procedure, if the molecule i contains a circular 235 structure, it can be categorized as either a single-anchor structure (e.g., phenol, cyclohexane, naphthalene) or a multiple-anchor structure (e.g., dimethylbenzene). This categorization is executed in step 2