polysim-core 0.1.0

Polymer structure generator and physical property simulator built on BigSMILES
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

# THIS FILE IS AUTOMATICALLY GENERATED BY CARGO
#
# When uploading crates to the registry Cargo will automatically
# "normalize" Cargo.toml files for maximal compatibility
# with all versions of Cargo and also rewrite `path` dependencies
# to registry (e.g., crates.io) dependencies.
#
# If you are reading this file be aware that the original Cargo.toml
# will likely look very different (and much more reasonable).
# See Cargo.toml.orig for the original contents.

[package]
edition = "2021"
name = "polysim-core"
version = "0.1.0"
authors = ["Peariforme"]
build = false
autolib = false
autobins = false
autoexamples = false
autotests = false
autobenches = false
description = "Polymer structure generator and physical property simulator built on BigSMILES"
homepage = "https://github.com/Peariforme/polysim"
readme = "README.md"
keywords = [
    "polymer",
    "smiles",
    "bigsmiles",
    "chemistry",
    "simulation",
]
categories = [
    "science",
    "algorithms",
]
license = "MIT"
repository = "https://github.com/Peariforme/polysim"

[lib]
name = "polysim_core"
path = "src/lib.rs"

[[test]]
name = "homopolymer"
path = "tests/homopolymer.rs"

[[test]]
name = "molecular_weight"
path = "tests/molecular_weight.rs"

[[bench]]
name = "homopolymer"
path = "benches/homopolymer.rs"
harness = false

[[bench]]
name = "molecular_weight"
path = "benches/molecular_weight.rs"
harness = false

[dependencies.bigsmiles]
version = "0.1"

[dependencies.opensmiles]
version = "0.1"

[dependencies.thiserror]
version = "2"

[dev-dependencies.bigsmiles]
version = "0.1"

[dev-dependencies.criterion]
version = "0.5"
features = ["html_reports"]