#!/bin/bash -x

# purch1act_one.sh 
# For one given bioactive library type  say BCTYPE invivo/ BCSUBTYPE fda
# Loop over each molecule
#   Loop over each purchasable library
#     store by catalogs if purchasable analogs
#     (offline re/pre process results for display/download)

# ====================== Configuration ======================
ROOT="/export/exk/newdbpublic"
BCTYPE="invivo"      # Bioactive Catalog Type: invitro | invivo | natural
BCSUBTYPE="approve"  # Bioactive Catalog Subtype

SWDIR="/nfs/db2/sw_anon_25Q4"
PURCH="/nfs/db5/newdb/Purch/maps"

# ====================== Main Loop ======================

# for each catalog inside BCTYPE/BCSUBTYPE

for i in "$ROOT/Bioact/$BCTYPE/$BCSUBTYPE"/*; do

    # set up where the results will go
    bccatname=$(basename -s .smi $i)
    echo i is $i bccatname is $bccatname

# this is where purchasable results of bioactives goes
    thisbacat="$ROOT/Purchbioact/$BCTYPE/$BCSUBTYPE/$bccatname"
    mkdir -p $thisbacat # this bioactive cat
    cd $thisbacat || exit 1   # all results go within  this

# let's pick one purch cat at a time, and screen through all annotated mols
    for class in cc ise iso ode odo oth; do  # loop over purchasable class
        mkdir -p "$thisbacat/$class"

# for each purch cat
        for pc in "$PURCH/$class/*.map"; do
   	    echo we are searching in $pc
	    echo for each mol
            echo i is $i

# loop over all mols in bccatname
            while read -r smiles code; do
                [[ -z "$smiles" && -z "$code" ]] && continue
                echo $smiles > $code
                echo this is where we run small world  $bccatname mol $code vs $pc
                echo storing the result in $thisbacat/$class
                echo "python /nfs/exk/newdb/SWAG/prog9a.py -f $i.smi -d $k"
            done < "$i"
        done
    done
done