chiral_db_fp_kind/
openbabel.rs

1#[derive(Clone, Debug)]
2pub enum Kind {
3    FP2 { nbits: u32 },
4    FP3 { nbits: u32 },
5    FP4 { nbits: u32 },
6    ECFP0 { nbits: u32 },
7    ECFP2 { nbits: u32 },
8    ECFP4 { nbits: u32 },
9    ECFP6 { nbits: u32 },
10    ECFP8 { nbits: u32 },
11    ECFP10 { nbits: u32 }
12}
13
14impl Kind {
15    pub fn as_str(&self) -> String {
16        let fp_name = match self {
17            Kind::FP2 { nbits: _ } => "FP2",
18            Kind::FP3 { nbits: _ } => "FP3",
19            Kind::FP4 { nbits: _ } => "FP4",
20            Kind::ECFP0 { nbits: _ } => "ECFP0",
21            Kind::ECFP2 { nbits: _ } => "ECFP2",
22            Kind::ECFP4 { nbits: _ } => "ECFP4",
23            Kind::ECFP6 { nbits: _ } => "ECFP6",
24            Kind::ECFP8 { nbits: _ } => "ECFP8",
25            Kind::ECFP10 { nbits: _ } => "ECFP10",
26        };
27        format!("{}", fp_name)
28    }
29
30    pub fn get_nbits(&self) -> &u32 {
31        match self {
32            Kind::FP2 { nbits } => nbits,
33            Kind::FP3 { nbits } => nbits,
34            Kind::FP4 { nbits } => nbits,
35            Kind::ECFP0 { nbits } => nbits,
36            Kind::ECFP2 { nbits } => nbits,
37            Kind::ECFP4 { nbits } => nbits,
38            Kind::ECFP6 { nbits } => nbits,
39            Kind::ECFP8 { nbits } => nbits,
40            Kind::ECFP10 { nbits } => nbits,
41        }
42    }
43}
chiral_db_fp_kind/openbabel.rs

chiral_db_fp_kind/
openbabel.rs
