File size: 1,697 Bytes
40e7e76 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 | #!/bin/bash
HOME_LOC=/path/to/your/home/PepTune
SCRIPT_LOC=$HOME_LOC/src
LOG_LOC=$HOME_LOC/logs
DATE=$(date +%m_%d)
SPECIAL_PREFIX='mcts'
PYTHON_EXECUTABLE=python
# ===================================================================
# Default parameters (can be overridden by command line arguments)
# Available proteins: amhr, tfr, gfap, glp1, glast, ncam, cereblon, ligase, skp2, p53, egfp
PROT_NAME1=${1:-"gfap"}
PROT_NAME2=${2:-""}
MODE=${3:-"2"}
MODEL=${4:-"mcts"}
LENGTH=${5:-"100"}
EPOCH=${6:-"7"}
CKPT=$HOME_LOC/checkpoints/epoch13-new-tokenizer.ckpt
# ===================================================================
echo "Activating conda environment..."
source "$(conda info --base)/etc/profile.d/conda.sh"
conda activate peptune
mkdir -p "${HOME_LOC}/${PROT_NAME1}"
mkdir -p "${LOG_LOC}"
echo "Running MCTS generation with parameters:"
echo " Protein Name 1: $PROT_NAME1"
echo " Protein Name 2: $PROT_NAME2"
echo " Mode: $MODE"
echo " Model: $MODEL"
echo " Length: $LENGTH"
echo " Epoch: $EPOCH"
# Build Hydra override arguments
mkdir -p "${LOG_LOC}"
HYDRA_ARGS="+prot_name1=$PROT_NAME1 ++mode=$MODE +model_type=$MODEL +length=$LENGTH +epoch=$EPOCH"
if [ -n "$PROT_NAME2" ]; then
HYDRA_ARGS="$HYDRA_ARGS +prot_name2=$PROT_NAME2"
fi
cd "$SCRIPT_LOC"
# Run the MCTS generation script with Hydra overrides
$PYTHON_EXECUTABLE $SCRIPT_LOC/generate_mcts.py \
--config-path "$SCRIPT_LOC" \
--config-name config \
base_path="$HOME_LOC" \
eval.checkpoint_path="$CKPT" \
$HYDRA_ARGS >> ${LOG_LOC}/${DATE}_${SPECIAL_PREFIX}_generate.log 2>&1
echo "Generation complete. Check logs at: ${LOG_LOC}/${DATE}_${SPECIAL_PREFIX}_generate.log"
conda deactivate
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