- dataset without protein data：0507ligand_pro_15cutways.txt
The first column is an Smiles sequence of the intact molecule, and the second column is an Smiles sequence of the cropped molecule - dataset with protein data：0525ligand_pro_15cutways.txt
The first column is an Smiles sequence of the intact molecule, the second column is an Smiles sequence of the clipped molecule, and the third column is a protein sequence.
// run the code, each model code is in the corresponding folder
run LSTM_molecule0507.py
Take the * ./LSTM folder as an example:
./r1: Experimental results./r1/parameters.txt: input hyperparameters and loss output./r1/evaluate.txt: some indicators of prediction results./r1/encoder.pth/decoder.pth:contains the trained model./LSTMresults: Model prediction results