Perl |
| DayPerl |
|
|---|---|
| DayPerl2 |
|
| DayPerl | Acquire the dayperl-491.tar.gz or dayperl-481.tar.gz archive. |
|---|---|
|
% gzip -dc dayperl-491.tar.gz | tar xf - % cd dayperl-491/ % more _readme % perl parse_perlv.pl % make % su root # make install % make test | |
| DayPerl2 | Acquire the dayperl2.tar.gz archive. |
|
% gzip -dc dayperl2.tar.gz | tar xf - % more README % cd dayperl2/swig % gzip -dc swig-1.3.9.tar.gz | tar xf - % cd SWIG-1.3.19 % ./configure % make % su root # make install % cd ../../libgd % ./Build.sh % cd ../DayPerl2 % cp makefile.linux makefile % vi makefile <verify SWIG location> % make % su root # make install |
| DayPerl cansmi.pl |
#!/usr/bin/env perl
use DayPerl;
my ( $mol, $smiles, $cansmi);
while ($smiles = <STDIN>) {
chomp $smiles;
if (NULL_OB == ($mol = dt_smilin($smiles))) {
print STDERR "ERROR: (dt_smilin) Can't parse SMILES \"$_\"\n";
} else {
$cansmi = dt_cansmiles($mol, 1);
if (!$cansmi) {
print STDERR "ERROR: (dt_cansmi) \"$_\"\n";
} else {
print $cansmi, "\n";
}
}
dt_dealloc($mol);
}
exit 0
|
|---|---|
% echo "OCC" | perl cansmi.pl CCO | |
| DayPerl2 cansmi.pl |
#!/usr/bin/env perl
use strict;
use DayPerl2;
my ( $mol, $smiles, $cansmi);
while ($smiles = <STDIN>) {
chomp $smiles;
if ($NULL_OB == ($mol = dt_smilin($smiles))) {
print STDERR "ERROR: (dt_smilin) Can't parse SMILES \"$_\"\n";
} else {
if (!$cansmi) {
print STDERR "ERROR: (dt_cansmi) \"$_\"\n";
} else {
print $cansmi, "\n";
}
}
dt_dealloc($mol);
}
exit 0
|
% echo "OCC" | perl cansmi.pl CCO |