EDmodel

Encoder-Decoder model for chemical structures.

Authors

• Shumpei Nemoto
  • main contributor
• Tadahaya Mizuno
  • correspondence

Note

This repository is under construction and will be officially released by Mizuno group.

Setup

git clone https://github.com/Nemoto-S/EDmodel.git

Please clone this repository locally and use it.

Sample code

• descriptor generation

import sys
sys.path.append("EDmodel")
from src.trainer import Generator
from src.model import Config

gen = Generator()
gen.load(Config(),"models/model_94.pth")
gen.get_descriptor(input_SMILES) # input_SMILES: List of your smiles

• structure generation

gen.generate(descriptor) # descriptor: np.array or torch.tensor

Contact

If you have any questions or comments, please feel free to create an issue on github here, or email us:

• 88nemo77@gmail.com
• tadahaya@gmail.com
• tadahaya@mol.f.u-tokyo.ac.jp