RENKIN
Retrosynthesis planning and route auditing in Rust.
Documentation · Playground · 日本語版 · 中文
RENKIN has two uses:
- Planner: search retrosynthetic routes from a target molecule to building blocks.
- Bridge: audit routes from RENKIN, AiZynthFinder, Syntheseus, or SynPlanner.
Auditing is local and reproducible. Reports include structural checks, stock coverage, forward replay, provenance, and a verifiable audit manifest.
Install
pip install renkin
cargo add renkin
npm install renkin
For Syntheseus support:
pip install 'renkin[syntheseus]'
Audit a route
import json
import renkin
report = json.loads(
renkin.audit_route(open("trees.json").read(), format="aizynthfinder")
)
print(report["summary"])
Use format="syntheseus", format="synplanner", or format="renkin" for
other supported route formats. The same audit pipeline is used for every
source.
renkin audit-route route.json --format auto --output json
Optional private stock and policy checks remain local:
renkin audit-route route.json \
--private-stock private-vendors.csv \
--stock-policy private-policy.json --output json
See the audit guide, private stock policy, and route interchange.
Plan a route
import json
import renkin
result = json.loads(renkin.find_routes(
target="CC(=O)Oc1ccccc1C(=O)O", # aspirin
depth=5,
max_routes=3,
))
for route in result["routes"]:
for step in route["steps"]:
print(step["target"], "→", " + ".join(step["precursors"]))
CLI:
cargo run --release -- \
--target "CC(=O)Oc1ccccc1C(=O)O" \
--depth 5 --beam-width 100 --format tree
The planner uses A*/AND-OR search, template indexing, beam limits, stock-aware scoring, and forward validation. See the API documentation and retrosynthesis guide.
The following counts describe this checkout and may be invalidated by future
changes. The default planner includes 24 hand-crafted rules. The repository stock file
contains 402 compounds; installed users without that file use a compiled-in
152-compound fallback. Additional extracted templates can be supplied with
--templates.
Components
| Component | Purpose |
|---|---|
renkin |
Planner, CLI, Python bindings, and WASM module |
renkin-forward |
Forward prediction, enumeration, hints, and validation |
renkin-kg |
Reaction knowledge-graph export |
renkin-mcp |
Local MCP server for search and audit |
The chemistry layer is chematic, with no
C/C++ dependency in the core.
MCP
cargo run --release --bin renkin-mcp
The MCP server communicates over stdio and exposes search, validation, explanation, constraints, diagnostics, and audit receipts. See the MCP guide.
Benchmark status
The latest checked-in formal comparison uses a declared shared-stock endpoint. RENKIN and AiZynthFinder reached the same route count in the published equal-condition comparison; universal CASP superiority is not proven. Success rate, speed, stock definition, validation, and route quality must be reported separately.
See the benchmark documentation for the full measurements, methodology, confidence intervals, and limitations.
Development
cargo test --workspace
cargo clippy --workspace --all-targets -- -D warnings
cargo fmt --all -- --check
Read AGENTS.md, tasks/lessons.md, and
the roadmap before changing the chemistry or search core.
Important boundaries:
- stock identity is exact standardized canonical-SMILES membership;
- route success is not experimental success;
- external model output is evidence or candidates, not automatic validity;
- benchmark claims must name the dataset, stock, versions, and endpoint.
License
MIT. See LICENSE.
1 maintainer
Release files for renkin 1.0.6
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| renkin-1.0.6.tar.gz | 1.5 MB | Details |
Built distributions (wheels)
Total release size: 40.3 MB
Release files / renkin-1.0.6.tar.gz
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| Size | 1.5 MB |
| Tags | Source |
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Release files / renkin-1.0.6-pp311-pypy311_pp73-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
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| Download URL | renkin-1.0.6-cp314-cp314-manylinux_2_17_x86_64.manylinux2014_x86_64.whl |
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| Download URL | renkin-1.0.6-cp314-cp314-manylinux_2_17_aarch64.manylinux2014_aarch64.whl |
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| Size | 1.4 MB |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/7.0.0 CPython/3.13.14
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Release files / renkin-1.0.6-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
| Download URL | renkin-1.0.6-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl |
|---|---|
| Size | 1.5 MB |
| Tags | CPython 3.10 Linux glibc 2.17+ x86-64 |
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SHA-256 checksum How to use checksums |
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BLAKE2b-256 checksum How to use checksums |
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| Upload date | |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/7.0.0 CPython/3.13.14
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Release files / renkin-1.0.6-cp310-cp310-manylinux_2_17_aarch64.manylinux2014_aarch64.whl
| Download URL | renkin-1.0.6-cp310-cp310-manylinux_2_17_aarch64.manylinux2014_aarch64.whl |
|---|---|
| Size | 1.4 MB |
| Tags | CPython 3.10 Linux glibc 2.17+ ARM64 |
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SHA-256 checksum How to use checksums |
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BLAKE2b-256 checksum How to use checksums |
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| Upload date | |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/7.0.0 CPython/3.13.14
|
Release files / renkin-1.0.6-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
| Download URL | renkin-1.0.6-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl |
|---|---|
| Size | 1.5 MB |
| Tags | CPython 3.9 Linux glibc 2.17+ x86-64 |
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SHA-256 checksum How to use checksums |
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BLAKE2b-256 checksum How to use checksums |
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| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/7.0.0 CPython/3.13.14
|
Release files / renkin-1.0.6-cp39-cp39-manylinux_2_17_aarch64.manylinux2014_aarch64.whl
| Download URL | renkin-1.0.6-cp39-cp39-manylinux_2_17_aarch64.manylinux2014_aarch64.whl |
|---|---|
| Size | 1.4 MB |
| Tags | CPython 3.9 Linux glibc 2.17+ ARM64 |
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SHA-256 checksum How to use checksums |
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BLAKE2b-256 checksum How to use checksums |
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| Upload date | |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/7.0.0 CPython/3.13.14
|
Release files / renkin-1.0.6-cp38-cp38-manylinux_2_17_aarch64.manylinux2014_aarch64.whl
| Download URL | renkin-1.0.6-cp38-cp38-manylinux_2_17_aarch64.manylinux2014_aarch64.whl |
|---|---|
| Size | 1.4 MB |
| Tags | CPython 3.8 Linux glibc 2.17+ ARM64 |
|
SHA-256 checksum How to use checksums |
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BLAKE2b-256 checksum How to use checksums |
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| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/7.0.0 CPython/3.13.14
|
