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#!/bin/bash
DATA_DIR=${1:-screening_data/2rgp}
DOCKING_MODEL=${2:-vina}
CSV_FILE=${3:-screening_data/2rgp/2rgp_property_100k_chai.csv}
FINGERPRINT=${4:-screening_data/2rgp/fingerprints_100k.npy}
ACQ_FUNCION=${5:-eps_greedy}
PORT=${6:-4000}
shift 6 # Shift positional parameters so remaining ones are treated as OBJS
# If OBJS are provided as arguments, use them; otherwise, set defaults
if [ $# -gt 0 ]; then
OBJS=("$@")
else
OBJS=("MW" "Lipophilicity" "Half_Life")
fi
CONFIG_FILE="configs/default_cheapvs.yaml"
sed -i "s|DATA_DIR_PLACEHOLDER|$DATA_DIR|g" "$CONFIG_FILE"
YAML_ARGS=$(python utils/parse_config.py "$CONFIG_FILE")
python -m cheapvs.cheapvs $YAML_ARGS \
--csv_file $CSV_FILE \
--seeds 64 \
--acq $ACQ_FUNCION \
--docking_model_name $DOCKING_MODEL \
--fingerprint $FINGERPRINT \
--port $PORT \
--objectives "${OBJS[@]}" \
--outpath cheapvs_results/2rgp/chai_100k_hp \
--warmup_ratio 0.01 \
--n_compare 200 \
--n_sample 100_000 \
--gp_batch_size 128 \
--timeout 48 \
--iterations 10 \
--n_select 500 |