Introduction

---

Requirements

• python3
• pytorch
• pytorch-geomtric
• rdkit

Start

run example:

$ cd afp 
$ python attentivefp.py -i input.txt -o output.json -t T_hERG_II

• -i smiles input path
• -o output path
• -t task name (default: run all task)

or

$ python attentivefp.py -p param.json

• -p a json file provided runtime param, if provided, all above parameters will be invalid