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#!/bin/sh
#\
exec /usr/local/bin/csts -f "$0" ${1+"$@"}
#source identifier.tcl
#ens::identifier::create
#cmdtrace on
set dir_ideal [lindex $argv 0]
set dir_result [lindex $argv 1]
set tanimoto_list {}
set false_positive_names {}
set false_positive_counts {}
set missing_names {}
set missing_counts {}
set identical 0
set total 0
set filelist [exec find $dir_ideal -name *.sdf]
foreach file1 $filelist {
set fh1 [molfile open $file1 r]
set count1 [molfile count $fh1]
set file2 $file1
# regsub {.MOL} $file2 {.TIF.sdf} file2
regsub $dir_ideal $file2 $dir_result file2
set fh2 [molfile open $file2 r]
set count2 [molfile count $fh2]
set k 0
set hashmap [dict create]
molfile loop $fh1 eh1 {
if { [ens get $eh1 E_NATOMS]==0 } continue
incr k
incr total
ens hadd $eh1
ens purge $eh1 E_STDINCHI
set key1 ""
if {[catch {ens need $eh1 E_STDINCHI; set key1 [ens show $eh1 E_STDINCHI]}]} {puts "$file1 $k"}
if {$key1 ne ""} {dict set hashmap $key1 1}
}
set k 0
molfile loop $fh2 eh2 {
if { [ens get $eh2 E_NATOMS]==0 } continue
incr k
ens hadd $eh2
ens purge $eh2 E_STDINCHI
set key2 ""
if {[catch {ens need $eh2 E_STDINCHI; set key2 [ens show $eh2 E_STDINCHI]}]} {puts "$file2 $k"}
if {$key2 ne "" && [dict exists $hashmap $key2]} {incr identical}
}
molfile close $fh1
molfile close $fh2
}
puts "Identical structures: $identical"
puts "Total structures: $total"
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