| line |
true |
false |
branch |
|
93
|
2975 |
712 |
unless $atom->{'symbol'} eq "H" |
|
94
|
1 |
711 |
if &any(sub {
exists $atom->{$_};
}
, "chirality", "isotope") |
|
95
|
0 |
711 |
if $atom->{'charge'} |
|
96
|
0 |
711 |
if $atom->{'class'} |
|
97
|
12 |
699 |
unless $moiety->degree($atom) == 1 |
|
100
|
4 |
695 |
if $neighbour->{'symbol'} eq "H" |
|
103
|
4 |
691 |
if (is_cis_trans_bond($moiety, $atom, $neighbour)) |
|
107
|
0 |
4 |
if $n_cis_trans == 1 |
|
111
|
63 |
632 |
if (&is_chiral($neighbour)) |
|
112
|
0 |
63 |
unless &is_chiral_tetrahedral($neighbour) |
|
113
|
0 |
63 |
unless $neighbour->{'chirality_neighbours'} |
|
114
|
0 |
63 |
unless @{$neighbour->{'chirality_neighbours'};} == 4 |
|
133
|
58 |
7 |
unless &is_chiral_allenal($atom) or &is_chiral_planar($atom) or &is_chiral_tetrahedral($atom) or &is_chiral_trigonal_bipyramidal($atom) |
|
142
|
3 |
4 |
exists $atom->{'hcount'} ? : |
|
144
|
0 |
7 |
if (&is_chiral_allenal($atom)) |
|
150
|
0 |
7 |
if (&is_chiral_trigonal_bipyramidal($atom)) { } |
|
151
|
0 |
0 |
if @neighbours + $hcount != 5 |
|
153
|
0 |
7 |
if @neighbours + $hcount != 4 |
|
161
|
0 |
7 |
if (&is_chiral_planar($atom)) { } |
|
|
0 |
7 |
elsif (&is_chiral_trigonal_bipyramidal($atom)) { } |
|
163
|
0 |
0 |
if scalar keys %colors > 2 |
|
164
|
0 |
0 |
if scalar keys %colors == 2 and &all(sub {
$_ == 2;
}
, values %colors) |
|
166
|
0 |
0 |
if scalar keys %colors == 5 |
|
168
|
2 |
5 |
if scalar keys %colors == 4 |
|
172
|
2 |
3 |
if (@ring_neighbours) |
|
173
|
0 |
2 |
unless &is_chiral_tetrahedral($atom) |
|
174
|
2 |
0 |
unless @ring_neighbours == 2 |
|
175
|
0 |
0 |
if $hcount == 1 |
|
176
|
0 |
0 |
unless ($hcount) |
|
177
|
0 |
0 |
if $_ != $ring_neighbours[0] |
|
180
|
0 |
0 |
unless &$color_sub($non_ring_neighbours[0]) eq &$color_sub($non_ring_neighbours[1]) |
|
208
|
7650 |
5 |
if (ref $what eq 'HASH') { } |
|
218
|
698 |
0 |
if (ref $what eq 'HASH') { } |
|
228
|
93 |
0 |
if (ref $what eq 'HASH') { } |
|
238
|
861 |
5 |
if (ref $what eq 'HASH') { } |
|
249
|
112 |
0 |
if (ref $what eq 'HASH') { } |
|
259
|
32 |
0 |
if (ref $what eq 'HASH') { } |
|
284
|
24 |
34 |
unless $moiety->degree($atom) > 1 |
|
300
|
58 |
94 |
unless $max_length |
|
303
|
56 |
96 |
if &any(sub {
$moiety->degree($_) == 1;
}
, $a, $b) |
|
304
|
27 |
69 |
if $moiety->vertices > $moiety->edges |
|
306
|
27 |
42 |
if ($max_length < 0) |
|
310
|
324 |
5 |
unless $_->[0] == $a and $_->[1] == $b |
|
323
|
0 |
811 |
if @seen != 1 |
|
360
|
25 |
5 |
if (ref $what eq 'HASH') { } |
|
361
|
2 |
23 |
if (&is_chiral_tetrahedral($what)) |
|
362
|
1 |
1 |
$what->{'chirality'} eq '@' ? : |
|
364
|
1 |
24 |
if (&is_chiral_allenal($what)) |
|
365
|
1 |
0 |
$what->{'chirality'} eq '@AL1' ? : |
|
368
|
0 |
25 |
if (&is_chiral_trigonal_bipyramidal($what)) |
|
373
|
0 |
0 |
if $Chemistry::OpenSMILES::TB[$_]{'axis'}[0] == $setting->{'axis'}[0] and $Chemistry::OpenSMILES::TB[$_]{'axis'}[1] == $setting->{'axis'}[1] |
|
377
|
0 |
25 |
if (&is_chiral_octahedral($what)) |
|
383
|
0 |
0 |
if $Chemistry::OpenSMILES::OH[$_]{'shape'} eq $setting->{'shape'} and $Chemistry::OpenSMILES::OH[$_]{'axis'}[0] == $setting->{'axis'}[0] and $Chemistry::OpenSMILES::OH[$_]{'axis'}[1] == $setting->{'axis'}[1] |
|
397
|
2 |
5 |
if @$A <=> @$B |
|
400
|
0 |
5 |
unless $A->[$_]{'number'} <=> $B->[$_]{'number'} |
|
410
|
8 |
0 |
unless defined $max_length |
|
413
|
6 |
2 |
if ($atom) { } |
|
424
|
55 |
15 |
unless $rings_by_name{$name} |
|
435
|
111 |
79 |
unless $_[0] =~ m[^[\\/]$] |
|
436
|
58 |
21 |
$_[0] eq '/' ? : |
|
445
|
0 |
0 |
unless can_unsprout_hydrogen($moiety, $atom) |
|
450
|
0 |
0 |
if (&is_chiral_tetrahedral($neighbour)) |
|
454
|
0 |
0 |
unless $pos % 2 |
|
467
|
182 |
943 |
exists $bond_symbol_to_order{$_} ? : |
|
469
|
0 |
456 |
$atom->{'hcount'} ? : |
|
|
206 |
919 |
$moiety->has_edge_attribute($atom, $_, 'bond') ? : |
|
488
|
1 |
89 |
if (&is_aromatic($atom) and $moiety->degree($atom) and 2 > grep({is_aromatic_bond($moiety, $atom, $_);} $moiety->neighbours($atom))) |
|
496
|
6 |
595 |
if (&is_chiral_allenal($atom)) { } |
|
|
8 |
587 |
elsif (&is_chiral_tetrahedral($atom)) { } |
|
|
62 |
525 |
elsif (not &is_chiral($atom) and $moiety->degree($atom) == 4) { } |
|
497
|
0 |
6 |
if ($moiety->degree($atom) != 2) |
|
505
|
0 |
6 |
unless ($allenes->has_vertex($atom)) |
|
512
|
5 |
4 |
if $allenes->has_edge_attribute($atom, $_, "allene") |
|
|
1 |
5 |
if (&none(sub {
$allenes->get_edge_attribute($atom, $_, "allene") eq "mid" if $allenes->has_edge_attribute($atom, $_, "allene");
}
, $allenes->neighbours($atom))) |
|
522
|
2 |
3 |
unless $color_sub |
|
523
|
0 |
3 |
if is_ring_atom($moiety, $atom, scalar $moiety->edges) |
|
525
|
6 |
2 |
if $allenes->has_edge_attribute($atom, $_, "allene") |
|
528
|
18 |
6 |
if $_ ne $ends[0] |
|
533
|
2 |
1 |
if (scalar keys %colors != 4) |
|
543
|
1 |
7 |
if ($moiety->degree($atom) < 3) |
|
552
|
0 |
7 |
if ($moiety->degree($atom) > 4) |
|
561
|
0 |
7 |
unless $color_sub |
|
562
|
4 |
3 |
if is_ring_atom($moiety, $atom, scalar $moiety->edges) |
|
567
|
1 |
2 |
if (scalar keys %colors != 4 - $has_lone_pair) |
|
576
|
120 |
128 |
if ($color_sub) { } |
|
580
|
4 |
58 |
if (scalar keys %colors == 4) |
|
590
|
0 |
1361 |
unless &min(map({$_->{'number'};} @$a)) <=> &min(map({$_->{'number'};} @$b)) |
|
593
|
0 |
594 |
if ($A eq $B) |
|
600
|
51 |
543 |
if (is_double_bond($moiety, @$bond)) { } |
|
|
33 |
510 |
elsif (is_cis_trans_bond($moiety, @$bond)) { } |
|
607
|
12 |
39 |
if ($cis_trans_A and $cis_trans_B) { } |
|
|
3 |
60 |
elsif (not $allenes->has_edge(@$bond) and $cis_trans_A + $cis_trans_B == 1) { } |
|
612
|
1 |
47 |
if ($bond_types{$_} and @{$bond_types{$_};} > 1) |
|
644
|
2 |
31 |
unless ($bond_types{'='}) |
|
656
|
2 |
89 |
if (&is_aromatic($A) and &is_aromatic($B) and not is_aromatic_bond($moiety, $A, $B) and is_ring_bond($moiety, $A, $B)) |
|
666
|
1 |
1 |
unless can_be_aromatic_ring(@$_) |
|
682
|
5 |
4 |
if @$system % 2 |
|
686
|
4 |
12 |
if $allenes->has_edge_attribute(@$_, "allene") |
|
691
|
1 |
3 |
if ($cis_trans_bonds == 1) |
|
697
|
3 |
1 |
if $cis_trans_bonds |
|
699
|
6 |
2 |
if $_ ne $ends[0] |
|
703
|
0 |
1 |
unless @neighbours_at_ends == 4 |
|
723
|
0 |
0 |
unless &min(map({$_->{'number'};} @$a)) <=> &min(map({$_->{'number'};} @$b)) |
|
747
|
12 |
27 |
if (@d1 == 2 and @d2 and @d1 + @d2 == @$system) { } |
|
748
|
6 |
6 |
if (@d2 % 2) |
|
768
|
190 |
83 |
if ($moiety->has_edge_attribute($atom, $neighbour, 'bond')) { } |
|
773
|
84 |
189 |
if ($atom->{'number'} > $neighbour->{'number'}) |