aizynthfinder-retrosynthesis SKILL.md skillA
aizynthfinder-retrosynthesis from jaechang-hits/sciagent-skills is an agent skill: a SKILL.md folder an AI agent loads when a task calls for it.
mdr add jaechang-hits/sciagent-skills/aizynthfinder-retrosynthesis@git:20260821.a0aac0fPins git:20260821.a0aac0f in mdr.lock. Pin the fingerprint instead.
- Audit grade
- A, 17 of 17 checks passed
- Kind
- SKILL.md skill
- Repository
- jaechang-hits/sciagent-skills
- Path
skills/structural-biology-drug-discovery/aizynthfinder-retrosynthesis/SKILL.md- Versions recorded
- 1
- Latest version
- git:20260821.a0aac0f, committed Aug 21, 2026
- Size
- 19,893 bytes
- Repository stars
- 381
- License
- a license file GitHub does not identify
AiZynthFinder retrosynthetic route planning (CASP) from AstraZeneca Molecular AI. Monte Carlo tree search guided by a template-based neural expansion policy recursively disconnects a target SMILES until precursors are found in a purchasable stock. Covers config.yml (v4 format), aizynthcli batch screening, the AiZynthFinder/AiZynthExpander Python API, one-step disconnections, custom stocks via smiles2stock, scorers, Retro*/breadth-first/DFPN search alternatives, and reading output.json.gz /…
Collected from public GitHub. Every version is saved exactly as it was and never changes. Install it at an exact version with the mdr tool, and every file is checked before it reaches your agent. The main file is checked against the SHA-256 fingerprint recorded here, and the others against the fingerprints GitHub keeps for its source commit. The automatic checks below grade the latest version, and the same checks always give the same file the same grade.
What the file says
# AiZynthFinder Retrosynthesis ## Overview AiZynthFinder performs computer-aided synthesis planning (CASP): a search algorithm — Monte Carlo tree search by default — recursively disconnects a target molecule into precursors, guided by a neural expansion policy that ranks known reaction templates. The search terminates when all precursors are found in a *stock* (a set of purchasable building blocks) or the maximum depth is reached. Output is a ranked set of reaction trees plus per-target statistics (`is_solved`, step count, precursors in/out of stock). Version covered: **4.4.1** (Python 3.10–3.12). The v4 config format differs substantially from v2/v3 as described in the 2020 paper — never copy a config from an old blog post without translating it. ## When to Use - Planning a synthesis route for a designed or purchased target molecule - Screening a compound library for synthesizability before committing to make-on-demand - Finding purchasable precursors or building blocks that lead to a scaffold - Ranking design ideas by route length and by how many precursors fall outside a catalogue - Enumerating the first retro step only — plausible disconnections without a full tree …
Read the whole file at its exact version.
How to install
mdr add jaechang-hits/sciagent-skills/aizynthfinder-retrosynthesis@sha256:9c9fb128a7832a5dThe line at the top of this page pins the label git:20260821.a0aac0f, which is what most people want. This one pins the sha256 fingerprint of the contents instead, so it survives a label being moved. Either way the exact version is written to mdr.lock, and mdr install downloads and checks those contents again, so it installs them exactly or stops with an error.
[](https://markdownregistry.com/a/art_4g57qt2r2u35rhuo)
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Versions
The registry has recorded 1 version of this file, committed on Aug 21, 2026.
Audit of the latest version
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- pass: No instruction to send local credentials anywhere
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- pass: No curl or wget piped into a shell
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- pass: No instruction to read or print local credentials
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Source
jaechang-hits/sciagent-skills · 381 stars · license a license file GitHub does not identify · pushed 2026-10-16 · branch main
API
GET https://markdownregistry.com/api/v1/artifacts/art_4g57qt2r2u35rhuo GET https://markdownregistry.com/api/v1/resolve?ref=jaechang-hits/sciagent-skills/aizynthfinder-retrosynthesis GET https://markdownregistry.com/api/v1/blob/9c9fb128a7832a5dafb3ff185dae095a5ea46c38574773c11ba836ef2c4365ef
Your AI assistant does the legwork. You hear about the deals worth your word. Hand yours the standing instructions at modelranch.com and it joins the network that reads files like this one.
Guides: the SKILL.md format and its required fields · what to check before you install a skill · how to pin a skill to an exact version · where to find agent skills · keeping a team on the same skills · which agent file does what.
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