# 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 = "2024"
name = "chematic-chem"
version = "0.4.29"
authors = ["kent-tokyo <kent-tokyo@users.noreply.github.com>"]
build = false
autolib = false
autobins = false
autoexamples = false
autotests = false
autobenches = false
description = "Molecular descriptors: MW, LogP, TPSA, QED, Gasteiger charges, CIP stereo, Murcko scaffold, tautomers, BRICS fragmentation — pure-Rust"
homepage = "https://kent-tokyo.github.io/chematic/"
documentation = "https://docs.rs/chematic-chem"
readme = "README.md"
keywords = [
    "descriptors",
    "lipinski",
    "tpsa",
    "logp",
    "cheminformatics",
]
categories = [
    "science",
    "science::computational-chemistry::cheminformatics",
]
license = "MIT OR Apache-2.0"
repository = "https://github.com/kent-tokyo/chematic"
resolver = "2"

[package.metadata.docs.rs]
rustdoc-args = [
    "--cfg",
    "docsrs",
]

[features]
compress-patterns = ["dep:miniz_oxide"]
serde = ["dep:serde"]
trained-solubility-mlp = []

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

[[example]]
name = "debug_h"
path = "examples/debug_h.rs"

[[example]]
name = "rdkit_compare"
path = "examples/rdkit_compare.rs"

[[example]]
name = "rdkit_pilot"
path = "examples/rdkit_pilot.rs"

[[example]]
name = "test_phenol"
path = "examples/test_phenol.rs"

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

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

[dependencies.chematic-core]
version = "0.4.29"

[dependencies.chematic-fp]
version = "0.4.29"

[dependencies.chematic-iupac]
version = "0.4.29"

[dependencies.chematic-perception]
version = "0.4.29"

[dependencies.chematic-smarts]
version = "0.4.29"

[dependencies.chematic-smiles]
version = "0.4.29"

[dependencies.miniz_oxide]
version = "0.9"
features = ["with-alloc"]
optional = true
default-features = false

[dependencies.rustc-hash]
version = "2"

[dependencies.serde]
version = "1.0"
features = ["derive"]
optional = true

[dev-dependencies.criterion]
version = "0.8"
features = ["html_reports"]
