#! /bin/gawk -f # keysquawker # gawk program to set mdl keys for an incoming file of SMILES output is # TDT # BEGIN { EOM = "Qwerty: Over." #These could be command line arguments TDT = "$SMI<%s>\nFPK<%s>\n|\n" command = "./filter_fingertalk" key_set = "../data/mdl_keys.sma" # Ignore any welcome message while ( results !~ EOM ) { command |& getline results } # Read in key_set ignore return message printf "%s\n%s\n", key_set, EOM |& command command |& getline results while ( results !~ EOM ) { command |& getline results } } # Process incoming SMILES file { do { printf "%s\n%s\n", $0, EOM |& command command |& getline results while ( results !~ EOM ) { printf TDT, $0, results command |& getline results } } while ( getline ) close ( command ) }