bio-retrosynthesis skillA
bio-retrosynthesis is agent-read markdown (skill) from pku-yuangroup/openai4s: Performs retrosynthetic planning using AiZynthFinder (template-based MCTS), maintained or version-pinned template-free models, ASKCOS, and emerging RetroSynFormer with explicit handling of route scoring, configurable MCTS rewards, building-block availability, and forward-prediction checks. Use when assessing synthetic feasibility of generated or selected molecules, planning multi-step syntheses, building synthesis-aware design pipelines, or screening libraries for retro-route feasibility..
Indexed from public GitHub and served as immutable, content-addressed versions. Install it pinned to an exact SHA-256 with the mdr CLI, and every file is verified against the hash recorded here before it reaches your agent. The deterministic audit below grades the latest version, and the same file always earns the same grade.
What the file says
## Version Compatibility Reference examples tested with: AiZynthFinder 4.4+, RDKit 2024.09+, RDChiral 1.1+, and ASKCOS Lite 0.5+. Chemformer is archived legacy research code; if reproducing it, pin an exact repository commit, checkpoint, and configuration rather than assuming a current pip package or stable Python API. Before using code patterns, verify installed versions match. If versions differ: - Python: `pip show <package>` then `help(module.function)` to check signatures - CLI: `aizynthcli --version` If code throws ImportError, AttributeError, or TypeError, introspect the installed package and adapt the example to match the actual API rather than retrying. # Retrosynthesis Plan synthetic routes from a target molecule back to commercially available building blocks. AiZynthFinder combines Monte Carlo Tree Search (MCTS), template-based expansion, configurable search rewards, and route scorers (Saigiridharan et al. 2024). Chemformer is a published template-free transformer baseline whose official repository is now archived; use its exact historical environment for reproduction or select a maintained model with a documented interface. ASKCOS is another open-source… …
Read the whole file at its exact version.
How to install
mdr add pku-yuangroup/openai4s/bio-retrosynthesis@git:20260821.2d1b678mdr add pku-yuangroup/openai4s/bio-retrosynthesis@sha256:3a67955f68064fe3Pin to a label to follow the author's releases, or to a sha256 to freeze the exact bytes forever. Either way the resolved hash is written to mdr.lock, and mdr install reproduces it on any machine.
[](https://markdownregistry.com/a/art_7d5yyjf62wovz3d7)
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Versions
Audit of the latest version
- pass: Frontmatter block present
- pass: Frontmatter declares a name
- pass: Frontmatter declares a description
- pass: Size between 200 bytes and 200 KB (17006 bytes)
- pass: No zero-width or bidi control characters
- pass: No instruction hidden inside an HTML comment
- pass: No link to an exfiltration or paste host
- pass: No credential-shaped string
- pass: No instruction to send local credentials anywhere
- pass: No text hidden with inline styles
- pass: No prompt-injection phrasing
- pass: No curl or wget piped into a shell
- pass: No recursive delete of root, home or parent
- pass: No instruction to read or print local credentials
- pass: No base64 blob over 200 characters
- pass: No link to a raw IP address
- pass: No script tag
Source
pku-yuangroup/openai4s · 586 stars · license MIT · pushed 2026-09-23 · branch main
API
GET https://markdownregistry.com/api/v1/artifacts/art_7d5yyjf62wovz3d7 GET https://markdownregistry.com/api/v1/resolve?ref=pku-yuangroup/openai4s/bio-retrosynthesis GET https://markdownregistry.com/api/v1/blob/3a67955f68064fe360b7d6cd4646065f2fce04f71131fe60f4f038a131e61e45
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