polysim-core 0.1.1

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

[package]
name        = "polysim-core"
description = "Polymer structure generator and physical property simulator built on BigSMILES"
keywords    = ["polymer", "smiles", "bigsmiles", "chemistry", "simulation"]
categories  = ["science", "algorithms"]

readme               = "../../README.md"
version.workspace    = true
edition.workspace    = true
license.workspace    = true
authors.workspace    = true
repository.workspace = true
homepage.workspace   = true

[dependencies]
bigsmiles  = { workspace = true }
opensmiles = { workspace = true }
thiserror  = { workspace = true }

[dev-dependencies]
bigsmiles = { workspace = true }
criterion = { workspace = true }

[lib]
bench = false

[[bench]]
name    = "homopolymer"
harness = false

[[bench]]
name    = "molecular_weight"
harness = false