- Author: Xin Chen
- Email: [email protected]
The Python script kbags.py gives the codes to compute the k-Bags feature vector for molecules and structures.
The details of k-Bags are introduced in the paper:
Chen, X., Jørgensen, M. S., Li, J., Hammer, B. (2018). J. Chem. Theory. Comput.
The script tutorial.py gives a simple tutorial of using k-Bags.