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
use chiral_common::{Operator, OperatorOutput};
use chiral_operator::substructure::ob_ss_match::{Data, Output, OpenBabelSSMatching};
pub struct OpenBabelSSMatchingUnit {
op: OpenBabelSSMatching,
data: Data,
output: Output
}
impl From<chiral_data::DocSMILES> for OpenBabelSSMatchingUnit {
fn from(doc: chiral_data::DocSMILES) -> Self {
let op = OpenBabelSSMatching::new();
let data = Data::from(doc);
Self { op, data, output: Output::new() }
}
}
impl chiral_common::ComputingUnit for OpenBabelSSMatchingUnit {
fn compute(&mut self, args: &Option<chiral_common::SerializedFormat>) {
self.output.clear();
if let Some(cu_input_str) = args {
self.output = self.op.compute(cu_input_str, &self.data);
} else {
println!("No input!");
}
}
fn serialize_output(&self) -> chiral_common::SerializedFormat {
self.output.serialize()
}
fn output_len(&self) -> usize {
self.output.len()
}
}
#[cfg(test)]
mod tests {
use super::*;
use chiral_common::ComputingUnit;
#[test]
fn test_cu() {
let doc_smiles = chiral_data::DocSMILES::dummy();
let mut cu = OpenBabelSSMatchingUnit::from(doc_smiles);
cu.compute(&Some(String::from("C(=O)O")));
assert_eq!(cu.output_len(), 2);
}
}