FGR - The Functional Group Representation Module.

Installation

Clone the repository and install in editable mode (recommended for development):

pip install git+https://github.com/bisect-group/FGR.git

Usage

After installation, you can use the FGR encoder in your Python code or notebooks:

from FGR.encoder import FGREncoder

embedder = FGREncoder(
    device="cpu"  # or "cuda" if using GPU
)

smiles_list = ["CCN", "CCF"]
emb = embedder.get_embedding(smiles_list, method="FGR")
print(emb.shape)

• method can be "FG", "MFG", or "FGR" depending on the embedding you want.
• Make sure the required files (FGR_model.ckpt, fg.parquet, tokenizer) are available at the specified paths.