added docking convenience scripts

from deepchem.scripts.dock_dude import *

from ipyparallel import Client

rc = Client()

dview = rc[:]

prepare_ligands_and_dock_ligands_to_receptors("/home/enf/datasets/all", "/home/enf/deep-docking/shallow/dude_docked", dview)

#!/bin/bash

#SBATCH --job-name=arrayJob

#SBATCH --output=arrayJob_%A_%a.out

#SBATCH --error=arrayJob_%A_%a.err

#SBATCH -n 1

#SBATCH --time=24:00:00

#SBATCH --partition=owners

srun ipengine

#PBS -N controller

#PBS -l nodes=1:ppn=24

#PBS -l walltime=24:00:00

##PBS -q lp

module load compat-openmpi-x86_64 

for i in {0..24}; do

    echo $i;

    mpirun -np 1 --bind-to-socket ipengine &

    sleep 5s

done

sleep 24h

#!/bin/bash

#PBS -N controller

#PBS -l nodes=1:ppn=24

#PBS -l walltime=24:00:00

#PBS -q lp

module load compat-openmpi-x86_64

mpirun ipengine &

sleep 24h

#!/bin/bash

#PBS -N controller

##PBS -l select=1:ncpus=1:mem=1gb

#PBS -l nodes=1:ppn=2

#PBS -l walltime=24:00:00

##SBATCH --output=controller_%A_%a.out

##SBATCH --error=controller_%A_%a.err

##SBATCH --time=48:00:00

##SBATCH --partition=normal

##SBATCH --qos=bigmem

##SBATCH -n 1

ipcontroller --ip='*' --log-to-file=True &

#bash run_engines.sh

#for i in {0..150}; do

#    echo $i;

#    qsub engine.sh &

#done

sleep 24h

#!/bin/bash

for i in {0..6}; do

    echo $i;

    qsub engine.sh &

done