1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
use crate::mol::{ Atom, Style };
use super::{ hypovalence, Error };
pub fn implicit_hydrogens(atom: &Atom) -> Result<Option<u8>, Error> {
match atom.nub.hcount {
Some(_) => Ok(None),
None => {
match hypovalence(atom)? {
Some(delta) => {
if delta > 0 && aromatic(atom) {
Ok(Some(delta - 1))
} else {
Ok(Some(delta))
}
},
None => Ok(None)
}
}
}
}
fn aromatic(atom: &Atom) -> bool {
if atom.nub.aromatic {
return true;
}
atom.bonds.iter().any(|bond| {
match bond.style {
Some(Style::Aromatic) => true,
_ => false
}
})
}
#[cfg(test)]
mod tests {
use super::*;
use crate::mol::Element;
use crate::mol::Nub;
use crate::mol::Bond;
#[test]
fn default() {
let atom = Atom {
nub: Default::default(), bonds: vec![ ]
};
assert_eq!(implicit_hydrogens(&atom), Ok(Some(4)));
}
#[test]
fn zero_h() {
let atom = Atom {
nub: Nub { hcount: Some(0), ..Default::default() }, bonds: vec![ ]
};
assert_eq!(implicit_hydrogens(&atom), Ok(None));
}
#[test]
fn two_h() {
let atom = Atom {
nub: Nub { hcount: Some(2), ..Default::default() }, bonds: vec![ ]
};
assert_eq!(implicit_hydrogens(&atom), Ok(None));
}
#[test]
fn aromatic_flag() {
let atom = Atom {
nub: Nub { aromatic: true, ..Default::default() }, bonds: vec![ ]
};
assert_eq!(implicit_hydrogens(&atom), Ok(Some(3)));
}
#[test]
fn aromatic_bond() {
let atom = Atom {
nub: Nub { ..Default::default() }, bonds: vec![
Bond { tid: 1, style: Some(Style::Aromatic) }
]
};
assert_eq!(implicit_hydrogens(&atom), Ok(Some(2)));
}
#[test]
fn nonmember_element() {
let atom = Atom {
nub: Nub {
element: Element::Sn, ..Default::default()
}, bonds: vec![
Bond { tid: 1, style: Some(Style::Aromatic) }
]
};
assert_eq!(implicit_hydrogens(&atom), Ok(None));
}
}