#Install
conda create -n druggpt python=3.7
conda activate druggpt
pip install datasets
pip3 install torch torchvision torchaudio --index-url https://download.pytorch.org/whl/cu117
pip install transformers
pip install scipy scikit-learn
conda install -c openbabel openbabel
#How to use
Download the drug_generator.py file.
Activate the druggpt environment using conda activate druggpt.
Navigate to the directory containing the drug_generator.py file using cd path/to/directory.
Run the script with the desired arguments, such as the protein sequence, ligand prompt, number of molecules to generate, and output directory.
#Example usage: ##If you want to input a protein FASTA file, python drug_generator.py -f bcl2.fasta -n 50
##If you want to input the amino acid sequence of the protein,
python drug_generator.py -p MAKQPSDVSSECDREGRQLQPAERPPQLRPGAPTSLQTEPQGNPEGNHGGEGDSCPHGSPQGPLAPPASPGPFATRSPLFIFMRRSSLLSRSSSGYFSFDTDRSPAPMSCDKSTQTPSPPCQAFNHYLSAMASMRQAEPADMRPEIWIAQELRRIGDEFNAYYARRVFLNNYQAAEDHPRMVILRLLRYIVRLVWRMH -n 50
##If you want to provide a prompt for the ligand
python drug_generator.py -f bcl2.fasta -l COc1ccc(cc1)C(=O) -n 50