EDmodel

Investigation of chemical structure recognition by encoder-decoder models in learning progress.

Publication

• peer-reviewed publication
• preprint

Citation

Please cite the following if you use any contents of this repository.

• DOI: 10.1186/s13321-023-00713-z

Authors

• Shumpei Nemoto
  • main contributor
• Tadahaya Mizuno
  • correspondence

How to use

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.models 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[at]gmail.com
• tadahaya[at]gmail.com
  • lead contact