Besides molecular data extraction and prediction, structure search is substantially demanded by experimenters. For instance, molecular substructure search is beneficial for researchers in understanding the relationship between core structures and molecular properties, thereby facilitating molecular design. In this section, ChatMolData is utilized to perform this kind of tasks. In Figure , the user provides a molecular substructure file (the structure has position variation bond, representing multiple substructures ) and requests a substructure search within a CSV file (a molecular dataset containing SMILES and bioactivities). As shown in Figure , upon receiving the task description and file information, the system first uses the Subsearch_pre tool to execute Action1 on the aforementioned substructure and molecular set file. This process enumerates all possible substructures (Figure ) while showing the bioactivity-related statistical information from the CSV file. In Action2, the Sub_Search tool is employed to perform the substructure search task based on the two processed molecular files, ultimately returning the matching substructures (with matching parts highlighted) along with the corresponding activity data . In this way, the user can search for multiple substructures simultaneously (as in this example, where substituent position variations are considered), improving search efficiency. Additionally, by referencing the activity statistical information from Action1, the user can gain insight into the structure-activity relationship of a particular substructure class based on the activity data of matching molecules, which contributes to the inspiration of molecular scaffold design. Besides variation in molecular substituent positions, the diversity of substructure search tasks can be based on atom replacements and carbon chain length modifications as well by inputting different substructure variation files . Beyond substructure searches, ChatMolData can also be used for full molecular structure searches. Supplementary Information Note 9 shows that the scope of structure searches is not confined to a molecular dataset in CSV file but can also extend to direct searches within a SQL database by Search_Database. The output includes target information of the specific compound, as well as bioactivities, which can help researchers understand the interaction between specific molecular structures and multiple targets.