Retrosynthesis
K-Dense-AI/drug-discovery-agent-skillsPlan synthetic routes and judge whether a proposed molecule can actually be made, using AiZynthFinder's Monte-Carlo tree search over template-derived reactions and a purchasable building-block stock. Use this skill to configure expansion and filter policies, choose a stock file, run route search over a candidate set, and read the returned trees — solved fraction, route depth, and which building blocks a route bottoms out in. Also trigger on AiZynthFinder, retrosynthetic tree search, synthetic accessibility, SAscore, RAscore, building-block stock, reaction template, or route scoring.
At a glance
This skill is for Research and helps you plan synthetic routes for molecules, evaluate synthetic accessibility of compounds, and search building-block stocks for precursors.
git clone --depth 1 https://github.com/K-Dense-AI/drug-discovery-agent-skills
cp -r drug-discovery-agent-skills/skills/retrosynthesis ~/.claude/skills/retrosynthesis
chemistrydrug-discoveryAizynthfinderSynthetic PlanningMolecular DesignReaction Templates
Also in K-Dense-AI/drug-discovery-agent-skills
View the repoHow to use the Adaptyv Bio Foundry API and Python SDK for protein experiment design, submission, and results retrieval. Use this skill whene...
Turn a set of structures into absorption, distribution, metabolism, excretion, and toxicity estimates with ADMET-AI, and read them as a deve...
Number antibody variable domains, annotate CDRs, and assess developability from sequence. Use this skill to apply IMGT, Kabat, Chothia, Mart...
Structure-based docking with AutoDock Vina, Vinardo, and AutoDock4 through the Meeko toolchain. Use this skill to define a docking box, prep...
Decide whether a protein has a pocket worth targeting, and where it is, before committing to a docking or design campaign. Use this skill to...
Cofold protein-ligand, protein-protein, and nucleic-acid complexes with Boltz-2, and predict binding affinity with its trained affinity head...
Query the ChEMBL database web services for measured bioactivity data, compound records and calculated properties, targets, assays, mechanism...
Navigate make-on-demand catalogues — ZINC-22 through CartBlanche and Enamine REAL Space — to find compounds that can actually be ordered. Us...
Search the ClinicalTrials.gov registry through its version 2 REST API for interventional and observational studies, their phases, enrolment,...
Pythonic wrapper around RDKit with a simplified interface and sensible defaults. Preferred for standard drug discovery work — SMILES/SELFIES...
Molecular ML with diverse featurizers and pre-built datasets. Use for property prediction (ADMET, toxicity) with traditional ML or GNNs when...
Work on bifunctional degraders and molecular glues, where potency comes from a ternary complex rather than occupancy. Use this skill to appl...
Other Research skills
Investigate a question against high-trust primary sources and capture the findings as a Markdown file in the repo. Use when the user wants a...
X/Twitter public sentiment research for recent market, company, product, or community discourse. Use when the brief asks what people are say...
Recent community and social trend research over the last 30 days. Use when the brief asks what people are saying now, recent sentiment, comm...
Organize research — manage references, notes, and collaboration.
查询 AI HOT 的中文 AI 资讯、精选、当前热点和日报。用户询问今天或最近的 AI 新闻、AI 圈动态、大模型或产品发布、OpenAI／Anthropic／Google 最新...
Convene the Council of High Intelligence — multi-persona deliberation with historical thinkers for deeper analysis of complex problems.