由于附件中不能上传pl文件，你把后缀的doc去掉。
脚本中已经包含了使用方法，vina筛选不明白的地方可以联系我。
[code=Perl width=600px]#!/usr/bin/perl -w
use strict;
print "author: chenzhaoqiang;qq 744891290\n\n";
# 0 1 2 3
if(@ARGV<4)
{
print "usage: perl anly_log.pl -dir e:/log/ -output e:/result.txt
in the dir of log to save xxx.log
function: to anlyse the vina result : extract the best vina docking score
the result format is:
ligandname score
to deal with the log may have three case ：
1 empty (in ./test/cmc_3d_9927.pdbqt.log)；
2 no docking score(cmc_3d_2277.pdbqt.log);
3 success docking(cmc_3d_1394.pdbqt.log)\n";
#print $ARGV[0]," -dir", $ARGV[1],"e:/log/";
}
opendir(DR,$ARGV[1])|| die "can find the dir of log";
my @files=readdir(DR);
if(@files<=2)
{
print "errir :this log dir is empty\n";
}
=pod
#to debug
print $#files,"\n";
print $files[0],$files[1],$files[2],"\n";
=cut
=pod
shift @files;
shift @files;
print $#files,"\n";
print $files[0];
=cut
###########################################
#put energy to hash table
my %hash;
shift @files;
shift @files;
foreach my $file(@files)
{
my $filepath=$ARGV[1].$file;
open FH,$filepath or die "in the log dir can't find the file $file";
my @text=<FH>;
close(FH);
if(@text>=28)
{
#print $text[14]," ",$text[27],"\n";
if($text[14]=~/will\s+be\s+(\S+)/)
{
my $ligandname=$1;
if($text[27]=~/^\s+\d+\s+(\S+)/)
{
$hash{$ligandname}=$1;
}
}
else
{
print "error: the log file is not standard!!!\n";
}
}
}
###################################################
#sort by the energy
if(@ARGV==4)
{
open FF,">$ARGV[3]";
foreach my $key(sort {$hash{$a}<=>$hash{$b}} keys %hash)
{
print FF "$key $hash{$key}\n";
}
print "congratulation!!! successs^^\n";
}
else
{
print "error ,in the command you should follow the format
usage: perl anly_log.pl -dir e:/log/ -output e:/result.txt\n";
} [/code]
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发表于 2018-12-5 16:21:27
楼主