The repository is structed based on the process which are involved in the modelling process.
- Datasets-Processing folder consists of the dataset of the problem in the form of excel files and the code for converting files to the excel files present int the folder. The .XYZ files are not added due to size restrictions
- MotifBased-Fingerprints folder consists of the fingerprinting for the data processed along with the modelling usnig KRR Model and Design-via-Inversion using Genetic Algorithm. Three of the notebooks are independent of each other and can be used to perform the respective tasks. The preprocessed fingerprint values are stored in the form of .CSV files for quick references and loading
- CNN-Approach consists of the test codes which were written for validating the idea of using CNN for motif-based modelling. Due to time constraints, this couldn't be explored much