chematic-3d 0.4.20

3D coordinate generation, DREIDING force field, velocity Verlet MD, PDB/XYZ I/O, conformer RMSD — pure Rust, WASM-compatible
Documentation 
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
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126

# This file is automatically @generated by Cargo.
# It is not intended for manual editing.
version = 4

[[package]]
name = "chematic-3d"
version = "0.4.20"
dependencies = [
 "chematic-chem",
 "chematic-core",
 "chematic-ff",
 "chematic-fp",
 "chematic-perception",
 "chematic-smarts",
 "chematic-smiles",
]

[[package]]
name = "chematic-chem"
version = "0.4.20"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "8aa0421fc2152035b299c3510d6c0427002d14991a0d8a7b0558e62b9c54ca0f"
dependencies = [
 "chematic-core",
 "chematic-fp",
 "chematic-iupac",
 "chematic-perception",
 "chematic-smarts",
 "chematic-smiles",
 "rustc-hash",
]

[[package]]
name = "chematic-core"
version = "0.4.20"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "0a1127abfb31d9c2ba67e3af9cbec1725a8c810710acea3248128f59c808ecf0"

[[package]]
name = "chematic-ff"
version = "0.4.20"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "1b0f0f1a6a1a1323a5536c8f17c7887d1daa81f3b1624ab84f9c02c0dff31e34"
dependencies = [
 "chematic-core",
 "chematic-perception",
]

[[package]]
name = "chematic-fp"
version = "0.4.20"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "eacab5efd2b8c17cb0bf7c8e08a27d43f30d8d4b981908f9341b386ba7d03384"
dependencies = [
 "chematic-core",
 "chematic-perception",
 "chematic-rxn",
 "chematic-smarts",
 "chematic-smiles",
 "rustc-hash",
 "smallvec",
]

[[package]]
name = "chematic-iupac"
version = "0.4.20"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "5763a2b14e485abedfea0b07880644c0a29ab9cd8887bfa4dc35b9b786b5aef5"
dependencies = [
 "chematic-core",
 "chematic-perception",
]

[[package]]
name = "chematic-perception"
version = "0.4.20"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "42f48f1a474de0fdce2a480f2affe71df72ad46c7bcaebb37871bf2c6d01a617"
dependencies = [
 "chematic-core",
 "rustc-hash",
]

[[package]]
name = "chematic-rxn"
version = "0.4.20"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "a03f2fb6b3e9dcc550cb13e5a609568069e90951d0ef3e41074d8c2435c173ab"
dependencies = [
 "chematic-core",
 "chematic-smarts",
 "chematic-smiles",
 "rustc-hash",
]

[[package]]
name = "chematic-smarts"
version = "0.4.20"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "63112bf51b14b869932a85f68ba07463766b76cb68aaa3c94b001354340eb7ed"
dependencies = [
 "chematic-core",
 "chematic-perception",
 "rustc-hash",
]

[[package]]
name = "chematic-smiles"
version = "0.4.20"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "38ba49a724e47752ced95873be7cdfa2fe5a75531282540f10d6fecffd868b36"
dependencies = [
 "chematic-core",
]

[[package]]
name = "rustc-hash"
version = "2.1.2"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "94300abf3f1ae2e2b8ffb7b58043de3d399c73fa6f4b73826402a5c457614dbe"

[[package]]
name = "smallvec"
version = "1.15.2"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "8ed6a63f02c8539c91a8685a86f4099661ba3da017932f6ebbea6de3f0fa7c90"