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#!/bin/bash
#SBATCH --job-name=freed_eval_all_3
#SBATCH --nodes=1
#SBATCH --cpus-per-task=18
#SBATCH --gpus=1
#SBATCH --time=14-00:00
#SBATCH --output=logs/freed_eval_all_3-24052026.out
#SBATCH --error=logs/freed_eval_all_3-24052026.err
if [ -f "${HOME}/miniconda3/etc/profile.d/conda.sh" ]; then
source "${HOME}/miniconda3/etc/profile.d/conda.sh"
elif [ -f "${HOME}/anaconda3/etc/profile.d/conda.sh" ]; then
source "${HOME}/anaconda3/etc/profile.d/conda.sh"
else
echo "ERROR: conda.sh not found (expected miniconda3 or anaconda3 under \$HOME)" >&2
exit 1
fi
conda activate freed
export OMP_NUM_THREADS=1
export OPENBLAS_NUM_THREADS=1
export MKL_NUM_THREADS=1
export NUMEXPR_NUM_THREADS=1
export LD_LIBRARY_PATH=$CONDA_PREFIX/lib:$CONDA_PREFIX/lib/python3.7/site-packages/torch/lib:$LD_LIBRARY_PATH
PROJ_DIR="/home/semakin_grisha/freed"
cd "$PROJ_DIR" || exit 1
command -v obabel >/dev/null || { echo "ERROR: obabel missing. Install: conda install -c conda-forge openbabel" >&2; exit 1; }
test -x "${PROJ_DIR}/utils/qvina02" || { echo "ERROR: ${PROJ_DIR}/utils/qvina02 not executable" >&2; exit 1; }
obabel -V
echo "qvina: ${PROJ_DIR}/utils/qvina02"
SOURCE_DIR="$PROJ_DIR/ffreed"
DATA_DIR="$SOURCE_DIR/data"
EXP_DIR="$PROJ_DIR/experiments"
BOX_5HT1B_C="-26.602, 5.277, 17.898"
BOX_5HT1B_S="22.5, 22.5, 22.5"
BOX_PARP1_C="26.413, 11.282, 27.238"
BOX_PARP1_S="18.521, 17.479, 19.995"
BOX_FA7_C="10.131, 41.879, 32.097"
BOX_FA7_S="20.673, 20.198, 21.362"
N_CORES=1
OBJECTIVES="DockingScore,LogP,HeavyAtomCount,SureChEMBL"
WEIGHTS="1.0,0.5,0.5,0.5"
REWARD_ARGS="--objectives ${OBJECTIVES} --weights ${WEIGHTS}"
EVAL_DOCK_ARGS="--n_conf 3 --exhaustiveness 8"
SEED=150
STARTING_SMILE=$(python "$PROJ_DIR/pick_random_starting_fragment.py" \
--library "$DATA_DIR/motifs/enamine_custom_library.json" \
--max-atoms 8 \
--seed "$SEED")
echo "starting_smile=$STARTING_SMILE"
python -u $SOURCE_DIR/main.py --seed 150 --name freed_enamine_5ht1b_1_02052026 --num_sub_proc $N_CORES --box_center "$BOX_5HT1B_C" --box_size "$BOX_5HT1B_S" --receptor $DATA_DIR/receptors/5ht1b.pdbqt --exp_root $EXP_DIR --alert_collections $DATA_DIR/alert_collection.csv --fragments $DATA_DIR/motifs/enamine_custom_library.json --vina_program $PROJ_DIR/utils/qvina02 --starting_smile $STARTING_SMILE --fragmentation brics --epochs 75 --commands "evaluate,calc_metrics" --reward_version soft ${REWARD_ARGS} ${EVAL_DOCK_ARGS} --vina_cpu 2 > logs/eval_5ht1b_150.log 2>&1 &
python -u $SOURCE_DIR/main.py --seed 151 --name freed_enamine_5ht1b_2_02052026 --num_sub_proc $N_CORES --box_center "$BOX_5HT1B_C" --box_size "$BOX_5HT1B_S" --receptor $DATA_DIR/receptors/5ht1b.pdbqt --exp_root $EXP_DIR --alert_collections $DATA_DIR/alert_collection.csv --fragments $DATA_DIR/motifs/enamine_custom_library.json --vina_program $PROJ_DIR/utils/qvina02 --starting_smile $STARTING_SMILE --fragmentation brics --epochs 75 --commands "evaluate,calc_metrics" --reward_version soft ${REWARD_ARGS} ${EVAL_DOCK_ARGS} --vina_cpu 2 > logs/eval_5ht1b_151.log 2>&1 &
python -u $SOURCE_DIR/main.py --seed 152 --name freed_enamine_5ht1b_3_02052026 --num_sub_proc $N_CORES --box_center "$BOX_5HT1B_C" --box_size "$BOX_5HT1B_S" --receptor $DATA_DIR/receptors/5ht1b.pdbqt --exp_root $EXP_DIR --alert_collections $DATA_DIR/alert_collection.csv --fragments $DATA_DIR/motifs/enamine_custom_library.json --vina_program $PROJ_DIR/utils/qvina02 --starting_smile $STARTING_SMILE --fragmentation brics --epochs 75 --commands "evaluate,calc_metrics" --reward_version soft ${REWARD_ARGS} ${EVAL_DOCK_ARGS} --vina_cpu 2 > logs/eval_5ht1b_152.log 2>&1 &
python -u $SOURCE_DIR/main.py --seed 150 --name freed_enamine_parp1_1_02052026 --num_sub_proc $N_CORES --box_center "$BOX_PARP1_C" --box_size "$BOX_PARP1_S" --receptor $DATA_DIR/receptors/parp1.pdbqt --exp_root $EXP_DIR --alert_collections $DATA_DIR/alert_collection.csv --fragments $DATA_DIR/motifs/enamine_custom_library.json --vina_program $PROJ_DIR/utils/qvina02 --starting_smile $STARTING_SMILE --fragmentation brics --epochs 75 --commands "evaluate,calc_metrics" --reward_version soft ${REWARD_ARGS} ${EVAL_DOCK_ARGS} --vina_cpu 2 > logs/eval_parp1_150.log 2>&1 &
python -u $SOURCE_DIR/main.py --seed 151 --name freed_enamine_parp1_2_02052026 --num_sub_proc $N_CORES --box_center "$BOX_PARP1_C" --box_size "$BOX_PARP1_S" --receptor $DATA_DIR/receptors/parp1.pdbqt --exp_root $EXP_DIR --alert_collections $DATA_DIR/alert_collection.csv --fragments $DATA_DIR/motifs/enamine_custom_library.json --vina_program $PROJ_DIR/utils/qvina02 --starting_smile $STARTING_SMILE --fragmentation brics --epochs 75 --commands "evaluate,calc_metrics" --reward_version soft ${REWARD_ARGS} ${EVAL_DOCK_ARGS} --vina_cpu 2 > logs/eval_parp1_151.log 2>&1 &
python -u $SOURCE_DIR/main.py --seed 152 --name freed_enamine_parp1_3_02052026 --num_sub_proc $N_CORES --box_center "$BOX_PARP1_C" --box_size "$BOX_PARP1_S" --receptor $DATA_DIR/receptors/parp1.pdbqt --exp_root $EXP_DIR --alert_collections $DATA_DIR/alert_collection.csv --fragments $DATA_DIR/motifs/enamine_custom_library.json --vina_program $PROJ_DIR/utils/qvina02 --starting_smile $STARTING_SMILE --fragmentation brics --epochs 75 --commands "evaluate,calc_metrics" --reward_version soft ${REWARD_ARGS} ${EVAL_DOCK_ARGS} --vina_cpu 2 > logs/eval_parp1_152.log 2>&1 &
python -u $SOURCE_DIR/main.py --seed 150 --name freed_enamine_fa7_1_02052026 --num_sub_proc $N_CORES --box_center "$BOX_FA7_C" --box_size "$BOX_FA7_S" --receptor $DATA_DIR/receptors/fa7.pdbqt --exp_root $EXP_DIR --alert_collections $DATA_DIR/alert_collection.csv --fragments $DATA_DIR/motifs/enamine_custom_library.json --vina_program $PROJ_DIR/utils/qvina02 --starting_smile $STARTING_SMILE --fragmentation brics --epochs 75 --commands "evaluate,calc_metrics" --reward_version soft ${REWARD_ARGS} ${EVAL_DOCK_ARGS} --vina_cpu 2 > logs/eval_fa7_150.log 2>&1 &
python -u $SOURCE_DIR/main.py --seed 151 --name freed_enamine_fa7_2_02052026 --num_sub_proc $N_CORES --box_center "$BOX_FA7_C" --box_size "$BOX_FA7_S" --receptor $DATA_DIR/receptors/fa7.pdbqt --exp_root $EXP_DIR --alert_collections $DATA_DIR/alert_collection.csv --fragments $DATA_DIR/motifs/enamine_custom_library.json --vina_program $PROJ_DIR/utils/qvina02 --starting_smile $STARTING_SMILE --fragmentation brics --epochs 75 --commands "evaluate,calc_metrics" --reward_version soft ${REWARD_ARGS} ${EVAL_DOCK_ARGS} --vina_cpu 2 > logs/eval_fa7_151.log 2>&1 &
python -u $SOURCE_DIR/main.py --seed 152 --name freed_enamine_fa7_3_02052026 --num_sub_proc $N_CORES --box_center "$BOX_FA7_C" --box_size "$BOX_FA7_S" --receptor $DATA_DIR/receptors/fa7.pdbqt --exp_root $EXP_DIR --alert_collections $DATA_DIR/alert_collection.csv --fragments $DATA_DIR/motifs/enamine_custom_library.json --vina_program $PROJ_DIR/utils/qvina02 --starting_smile $STARTING_SMILE --fragmentation brics --epochs 75 --commands "evaluate,calc_metrics" --reward_version soft ${REWARD_ARGS} ${EVAL_DOCK_ARGS} --vina_cpu 2 > logs/eval_fa7_152.log 2>&1 &
wait