get_eval_results.pbs

#!/bin/bash
#PBS -N eval
#PBS -e eval.out
#PBS -o eval.out
#PBS -q ai
#PBS -l select=1:ncpus=32:ngpus=1:mem=32gb
#PBS -l walltime=72:00:00

cd $PBS_O_WORKDIR
#module purge
#module load Anaconda3
export PATH=/home/lisong/software/anaconda3/bin:$PATH
export PATH=/home/lisong/local/bin:$PATH
export PATH=/home/lisong/software/openbabel/bin:/home/lisong/software/LeDOCK:$PATH
source activate LS-MolGen


PROTEIN=EGFR
protein=egfr
for model in aae vae latentgan reinvent pocket2mol moldqn sbmolgen lsmolgen; do
for i in {0..5}; do
python calc_metrics.py --gen_path data/${PROTEIN}/${model}/${protein}_${model}_gen_${i}.smi \
			--train_path data/chembl31.smi --test_path data/$PROTEIN/${PROTEIN}_pX_7.smi \
			--output ./result/${protein}_${model}_gen_${i}_eval_result.csv --n_jobs 32 --device 'cuda' \
			--dock_file_dir data/$PROTEIN/ledock \
#			--score_path data/baseline/${protein}_${model}_gen.smi
done
done