renkin 0.15.5

Ultra-fast retrosynthesis engine for computer-aided synthesis planning (CASP) — pure Rust, WASM-ready, Python bindings via PyO3
Documentation 
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# 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 = "renkin"
version = "0.15.5"
build = false
exclude = [
    "data/building_blocks_500k.smi",
    "data/building_blocks_emolecules*.smi",
    "data/bench_chunks*/**",
    "data/uspto50k_test.smi",
    "data/uspto50k_benchmark_result*.json",
    "data/templates_extracted*.smi",
    "docs/playground/**",
    "tasks/**",
    "scripts/**",
    ".claude/**",
    "data/template_scorer*.onnx",
    "data/template_scorer*.onnx.data",
]
autolib = false
autobins = false
autoexamples = false
autotests = false
autobenches = false
description = "Ultra-fast retrosynthesis engine for computer-aided synthesis planning (CASP) — pure Rust, WASM-ready, Python bindings via PyO3"
homepage = "https://github.com/kent-tokyo/renkin"
documentation = "https://docs.rs/renkin"
readme = "README.md"
keywords = [
    "retrosynthesis",
    "cheminformatics",
    "chemistry",
    "wasm",
    "drug-discovery",
]
categories = [
    "science::computational-chemistry::cheminformatics",
    "wasm",
    "command-line-utilities",
    "algorithms",
]
license = "MIT"
repository = "https://github.com/kent-tokyo/renkin"
resolver = "2"

[features]
default = []
nn-scoring = [
    "dep:tract-onnx",
    "chematic/fp",
]
python = ["pyo3/extension-module"]

[lib]
name = "renkin"
crate-type = [
    "cdylib",
    "rlib",
]
path = "src/lib.rs"

[[bin]]
name = "renkin"
path = "src/main.rs"

[[bin]]
name = "renkin-bench"
path = "src/bin/benchmark.rs"

[[bin]]
name = "renkin-doctor"
path = "src/bin/doctor.rs"

[[bin]]
name = "renkin-fp"
path = "src/bin/fp.rs"
required-features = ["nn-scoring"]

[[bin]]
name = "renkin-mcp"
path = "src/bin/mcp.rs"

[dependencies.anyhow]
version = "1"

[dependencies.chematic]
version = "0.4"
features = [
    "smiles",
    "chem",
    "smarts",
    "rxn",
]

[dependencies.pyo3]
version = "0.29"
optional = true

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

[dependencies.serde]
version = "1"
features = ["derive"]

[dependencies.serde_json]
version = "1"

[dependencies.smallvec]
version = "1"
features = ["union"]

[dependencies.tract-onnx]
version = "0.23"
optional = true

[target.'cfg(not(target_arch = "wasm32"))'.dependencies.rayon]
version = "1"

[target.'cfg(target_arch = "wasm32")'.dependencies.getrandom]
version = "0.2"
features = ["js"]

[target.'cfg(target_arch = "wasm32")'.dependencies.wasm-bindgen]
version = "0.2"