| line |
true |
false |
branch |
|
42
|
1 |
2 |
if (ref $setting_sub eq "ARRAY") |
|
49
|
0 |
0 |
unless exists $cis{$key} |
|
52
|
0 |
0 |
unless ($cis{$key}{'atoms'} * set($_[0], $_[3]))->size == 1 |
|
53
|
0 |
0 |
$setting eq 'cis' ? : |
|
59
|
3 |
0 |
unless $order_sub |
|
66
|
2 |
1 |
unless @double_bonds |
|
81
|
1 |
10 |
unless is_single_bond($graph, @$bond) |
|
83
|
3 |
7 |
if ($incident_double_bonds{$bond->[0]}) |
|
87
|
1 |
9 |
if ($incident_double_bonds{$bond->[1]}) |
|
93
|
4 |
0 |
if $bond1 == $bond2 |
|
120
|
1 |
0 |
if %distinct_invariants_now <= %distinct_invariants |
|
133
|
0 |
0 |
unless $invariants{join "", sort(@$b)} <=> $invariants{join "", sort(@$a)} or &min(map({&$order_sub($_);} @$a)) <=> &min(map({&$order_sub($_);} @$b)) |
|
148
|
0 |
1 |
unless $order_sub |
|
152
|
0 |
1 |
if @neighbours2 < 2 or @neighbours3 < 2 |
|
167
|
0 |
1 |
if (@cistrans_bonds2 + @cistrans_bonds3 > 1) |
|
174
|
0 |
0 |
if (@neighbours2 == 2 and not @cistrans_bonds2 and not &any(sub {
is_single_bond($graph, $atom2, $_);
}
, @neighbours2) or @neighbours3 == 2 and not @cistrans_bonds3 and not &any(sub {
is_single_bond($graph, $atom3, $_);
}
, @neighbours3)) |
|
189
|
0 |
1 |
if (@cistrans_bonds3 or not @cistrans_bonds2 and &$order_sub($atom2) > &$order_sub($atom3)) |
|
210
|
2 |
0 |
if ($setting) |
|
217
|
0 |
1 |
unless ($bond_will_be_marked) |
|
229
|
0 |
1 |
@cistrans_bonds2 ? : |
|
230
|
1 |
0 |
unless (@cistrans_bonds2) |
|
231
|
1 |
0 |
$first_atom->{'number'} < $atom2->{'number'} ? : |
|
239
|
0 |
2 |
unless $setting |
|
241
|
1 |
1 |
if $setting eq "cis" |
|
242
|
0 |
2 |
if $atom1->{'number'} > $atom2->{'number'} |
|
243
|
0 |
2 |
if $atom3->{'number'} > $atom4->{'number'} |
|
245
|
1 |
1 |
unless $atom4_marked |
|
249
|
1 |
1 |
if $atom1 eq $first_atom |
|
252
|
0 |
1 |
unless $setting |
|
254
|
1 |
0 |
if $setting eq "cis" |
|
255
|
1 |
0 |
if $atom1->{'number'} > $atom2->{'number'} |
|
256
|
0 |
1 |
if $atom3->{'number'} > $atom4->{'number'} |
|
267
|
10 |
1 |
unless &is_chiral($atom) |
|
269
|
0 |
1 |
unless exists $atom->{'chirality_neighbours'} |
|
273
|
1 |
0 |
if (&is_chiral_tetrahedral($atom) or &is_chiral_planar($atom)) { } |
|
|
0 |
0 |
elsif (&is_chiral_trigonal_bipyramidal($atom)) { } |
|
|
0 |
0 |
elsif (&is_chiral_octahedral($atom)) { } |
|
274
|
0 |
1 |
unless @chirality_neighbours >= 3 and @chirality_neighbours <= 4 |
|
278
|
0 |
0 |
unless @chirality_neighbours >= 4 and @chirality_neighbours <= 5 |
|
282
|
0 |
0 |
unless @chirality_neighbours >= 5 and @chirality_neighbours <= 6 |
|
287
|
0 |
1 |
if ($has_lone_pair) |
|
293
|
1 |
0 |
if (&is_chiral_tetrahedral($atom)) { } |
|
|
0 |
0 |
elsif (&is_chiral_planar($atom)) { } |
|
|
0 |
0 |
elsif (&is_chiral_trigonal_bipyramidal($atom)) { } |
|
295
|
1 |
0 |
if ($atom->{'chirality'} eq "\@") |
|
305
|
2 |
2 |
if ($i % 2) |
|
327
|
0 |
0 |
if ($atom->{'chirality'} eq '@SP2') { } |
|
|
0 |
0 |
elsif ($atom->{'chirality'} eq '@SP3') { } |
|
344
|
0 |
0 |
if $_ != $axis[0] |
|
346
|
0 |
0 |
if $setting->{'order'} eq "\@\@" |
|
367
|
0 |
0 |
if $_ != $axis[0] |
|
370
|
0 |
0 |
if ($Chemistry::OpenSMILES::Stereo::OH[$chirality - 1]{'shape'} eq "Z") |
|
374
|
0 |
0 |
if ($Chemistry::OpenSMILES::Stereo::OH[$chirality - 1]{'shape'} eq 4) |
|
412
|
5 |
17 |
if is_double_bond($moiety, @$_) and not is_ring_bond($moiety, @$_) |
|
423
|
0 |
2 |
if @atom2_neighbours < 2 or @atom2_neighbours > 3 or @atom3_neighbours < 2 or @atom3_neighbours > 3 |
|
430
|
1 |
1 |
unless $atom1 and $atom4 |
|
432
|
1 |
1 |
if $_ != $atom1 |
|
433
|
2 |
0 |
if $_ != $atom4 |
|
440
|
0 |
1 |
if $atom1->{'number'} > $atom2->{'number'} |
|
441
|
0 |
1 |
if $atom3->{'number'} > $atom4->{'number'} |
|
443
|
0 |
1 |
$is_cis ? : |
|
445
|
1 |
0 |
if ($atom1_para) |
|
446
|
0 |
1 |
$is_cis ? : |
|
449
|
1 |
0 |
if ($atom4_para) |
|
450
|
0 |
1 |
$is_cis ? : |
|
453
|
1 |
0 |
if ($atom1_para and $atom4_para) |
|
454
|
0 |
1 |
$is_cis ? : |
|
461
|
21 |
5 |
unless is_cis_trans_bond($moiety, @$bond) |
|
482
|
5 |
8 |
unless @$_ == 2 |
|
485
|
0 |
8 |
if ($color_sub) { } |
|
488
|
4 |
4 |
if &any(sub {
$moiety->degree($_) != 1;
}
, @$_) |
|
491
|
4 |
0 |
if &uniq(@representations) == 1 |