Molecode
AtomFlow-AI/MoleCode
A skill your agent uses for deterministic molecule understanding, graph-level editing, generation, and validation with MoleCode — an explicit Mermaid graph in which every atom and bond is a typed…
Access the ZINC (230M+ purchasable compounds) database when you need to look up compounds by ZINC ID/SMILES, run similarity/analog searches, or download 3D ready-to-dock structures for virtual…
$ npx skills add aipoch/medical-research-skills --skill zinc-database -a claude-codeProject install by default; add -g for ~/.claude/skills/.
$ gh skill install aipoch/medical-research-skills zinc-database --agent claude-codeProject scope by default; add --scope user for a personal install. Needs GitHub CLI 2.90.0 or later (public preview).
$ git clone --depth 1 https://github.com/aipoch/medical-research-skills.git skills-src && mkdir -p .claude/skills && cp -r skills-src/'scientific-skills/Evidence Insight/zinc-database' .claude/skills/zinc-database && rm -rf skills-srcUse ~/.claude/skills/ instead of .claude/skills for a personal install. The folder must contain SKILL.md.
Claude Code skills documentation · loads skills from .claude/skills/
Install the "zinc-database" agent skill from https://github.com/aipoch/medical-research-skills/tree/main/scientific-skills/Evidence%20Insight/zinc-database into .claude/skills/zinc-database/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "zinc-database", then confirm the skill loads.Claude Code copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.
$skill-installer install https://github.com/aipoch/medical-research-skills/tree/main/scientific-skills/Evidence%20Insight/zinc-databaseType this inside Codex. $skill-installer <name> installs a curated skill from openai/skills. The installer writes to $CODEX_HOME/skills (default ~/.codex/skills). Restart Codex if the skill does not show up.
$ npx skills add aipoch/medical-research-skills --skill zinc-database -a codexProject install goes to .agents/skills/; add -g for ~/.codex/skills/.
$ gh skill install aipoch/medical-research-skills zinc-database --agent codexProject scope by default (.agents/skills/); add --scope user for a personal install.
$ git clone --depth 1 https://github.com/aipoch/medical-research-skills.git skills-src && mkdir -p .agents/skills && cp -r skills-src/'scientific-skills/Evidence Insight/zinc-database' .agents/skills/zinc-database && rm -rf skills-srcUse ~/.agents/skills/ instead of .agents/skills for a personal install.
Codex skills documentation · loads skills from .agents/skills/
Install the "zinc-database" agent skill from https://github.com/aipoch/medical-research-skills/tree/main/scientific-skills/Evidence%20Insight/zinc-database into .agents/skills/zinc-database/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "zinc-database", then confirm the skill loads.Codex copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.
$ npx skills add aipoch/medical-research-skills --skill zinc-database -a cursorProject install goes to .agents/skills/; add -g for ~/.cursor/skills/.
$ gh skill install aipoch/medical-research-skills zinc-database --agent cursorProject scope by default (.agents/skills/); add --scope user for a personal install.
$ git clone --depth 1 https://github.com/aipoch/medical-research-skills.git skills-src && mkdir -p .cursor/skills && cp -r skills-src/'scientific-skills/Evidence Insight/zinc-database' .cursor/skills/zinc-database && rm -rf skills-srcUse ~/.cursor/skills/ instead of .cursor/skills for a personal install.
Cursor skills documentation · loads skills from .cursor/skills/, .agents/skills/, .claude/skills/, .codex/skills/
Install the "zinc-database" agent skill from https://github.com/aipoch/medical-research-skills/tree/main/scientific-skills/Evidence%20Insight/zinc-database into .cursor/skills/zinc-database/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "zinc-database", then confirm the skill loads.Cursor copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.
$ gemini skills install https://github.com/aipoch/medical-research-skills.git --path 'scientific-skills/Evidence Insight/zinc-database'--scope user (default) or --scope workspace; --path is the subfolder of the repo that holds the skill; --consent skips the security confirmation prompt.
$ npx skills add aipoch/medical-research-skills --skill zinc-database -a gemini-cliProject install goes to .agents/skills/; add -g for ~/.gemini/skills/.
$ gh skill install aipoch/medical-research-skills zinc-database --agent gemini-cliProject scope by default (.agents/skills/); add --scope user for a personal install.
$ git clone --depth 1 https://github.com/aipoch/medical-research-skills.git skills-src && mkdir -p .gemini/skills && cp -r skills-src/'scientific-skills/Evidence Insight/zinc-database' .gemini/skills/zinc-database && rm -rf skills-srcUse ~/.gemini/skills/ instead of .gemini/skills for a personal install, then run /skills reload.
Gemini CLI skills documentation · loads skills from .gemini/skills/, .agents/skills/
Install the "zinc-database" agent skill from https://github.com/aipoch/medical-research-skills/tree/main/scientific-skills/Evidence%20Insight/zinc-database into .gemini/skills/zinc-database/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "zinc-database", then confirm the skill loads.Gemini CLI copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.
$ gh skill install aipoch/medical-research-skills zinc-databaseInstalls for Copilot at project scope by default; add --scope user for a personal install. Preview a skill first with gh skill preview. Needs GitHub CLI 2.90.0 or later (public preview).
$ npx skills add aipoch/medical-research-skills --skill zinc-database -a github-copilotProject install goes to .agents/skills/; add -g for ~/.copilot/skills/.
$ git clone --depth 1 https://github.com/aipoch/medical-research-skills.git skills-src && mkdir -p .github/skills && cp -r skills-src/'scientific-skills/Evidence Insight/zinc-database' .github/skills/zinc-database && rm -rf skills-srcUse ~/.copilot/skills/ instead of .github/skills for a personal install. Commit .github/skills so cloud agent and code review can use it.
GitHub Copilot skills documentation · loads skills from .github/skills/, .claude/skills/, .agents/skills/
Install the "zinc-database" agent skill from https://github.com/aipoch/medical-research-skills/tree/main/scientific-skills/Evidence%20Insight/zinc-database into .github/skills/zinc-database/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "zinc-database", then confirm the skill loads.GitHub Copilot copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.
$ npx skills add aipoch/medical-research-skills --skill zinc-database -a opencodeOpenCode documents no install command of its own. Project install goes to .agents/skills/; add -g for ~/.config/opencode/skills/.
$ gh skill install aipoch/medical-research-skills zinc-database --agent opencodeProject scope by default (.agents/skills/); add --scope user for a personal install.
$ git clone --depth 1 https://github.com/aipoch/medical-research-skills.git skills-src && mkdir -p .opencode/skills && cp -r skills-src/'scientific-skills/Evidence Insight/zinc-database' .opencode/skills/zinc-database && rm -rf skills-srcUse ~/.config/opencode/skills/ instead of .opencode/skills for a personal install.
OpenCode skills documentation · loads skills from .opencode/skills/, .claude/skills/, .agents/skills/
Install the "zinc-database" agent skill from https://github.com/aipoch/medical-research-skills/tree/main/scientific-skills/Evidence%20Insight/zinc-database into .opencode/skills/zinc-database/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "zinc-database", then confirm the skill loads.OpenCode copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.
zinc-databaseAccess the ZINC (230M+ purchasable compounds) database when you need to look up compounds by ZINC ID/SMILES, run similarity/analog searches, or download 3D ready-to-dock structures for virtual…
Zinc Database is an agent skill from aipoch/medical-research-skills. Access the ZINC (230M+ purchasable compounds) database when you need to look up compounds by ZINC ID/SMILES, run similarity/analog searches, or download 3D ready-to-dock structures for virtual screening and drug discovery.
Its SKILL.md is about 1.9k tokens, which your agent loads only when the skill is triggered. The skill folder holds 3 other files, including reference files (for example `references/api_reference.md` and `zinc-database_audit_result_v1.json`).
It sits in Research & Science, covering Drug discovery and cheminformatics. The repository describes itself as: Hundreds of agent skills for medical research, including protocol design, data analysis, evidence insights, and academic writing. The licence is MIT.
5 steps, taken from the first numbered list in SKILL.md.
Read from SKILL.md and the folder at commit 686e09d. It shows what the files ask for, not the result of running them.
Pre-approves nothing: there is no allowed-tools line, so your agent's usual permission prompts apply.
From allowed-tools in the SKILL.md frontmatter.
Shell commands in SKILL.md call:
curlFrom the folder's file list and the shell code blocks in SKILL.md.
Hosts in commands or code, which the agent is likely to contact:
cartblanche22.docking.orgAlso links to:
files.docking.orgzinc.docking.orgwiki.docking.orgFrom URLs in SKILL.md, links to its own repository left out.
Names no API keys, tokens, secrets or passwords.
From names ending in _API_KEY, _TOKEN, _SECRET, _KEY or _PASSWORD in SKILL.md.
Zinc Database loads about 1.9k tokens when it runs, and up to ~7k if it reads all its reference files. Until then it costs about 59 tokens; SKILL.md has 431 words of instructions outside code blocks.
Estimates: characters ÷ 4, the usual rule of thumb; real counts depend on the model's tokenizer. Scripts and assets cost tokens only if the agent reads them.
The automated check found no risky patterns in SKILL.md.
Automated static check — not a guarantee. Review scripts before installing. It scans the text of SKILL.md for risky patterns (piping downloads into a shell, reading credential files, hidden Unicode, destructive commands); files beside SKILL.md are not scanned.
The full file from aipoch/medical-research-skills at commit 686e09d, republished under its MIT licence (© aipoch). 431 words, ~1,916 tokens.
.claude/skills/zinc-database/SKILL.md (or your agent's skills folder). This skill also uses 2 other files; get the full folder from GitHub.Use this skill when you need to:
curl (tested with 7.70+)>=3.9pandas>=2.0.0 (parsing tabular API output)requests>=2.31.0 (if replacing curl with native HTTP)rdkit>=2023.09.1 (structure validation, fingerprints, downstream cheminformatics)The following example is a complete runnable script that:
#!/usr/bin/env python3
import subprocess
from io import StringIO
import re
import pandas as pd
BASE = "https://cartblanche22.docking.org"
def curl_get(url: str) -> str:
r = subprocess.run(["curl", "-sS", url], capture_output=True, text=True)
r.check_returncode()
return r.stdout
def query_by_zinc_id(zinc_id: str, output_fields="zinc_id,smiles,catalogs,tranche") -> pd.DataFrame:
# Common pattern used by CartBlanche22: <endpoint>.txt:<field>=<value>&output_fields=...
url = f"{BASE}/substances.txt:zinc_id={zinc_id}&output_fields={output_fields}"
txt = curl_get(url)
return pd.read_csv(StringIO(txt), sep="\t")
def search_by_smiles(smiles: str, dist: int = 0, adist: int = 0,
output_fields="zinc_id,smiles,tranche") -> pd.DataFrame:
url = (
f"{BASE}/smiles.txt:smiles={smiles}"
f"&dist={dist}&adist={adist}&output_fields={output_fields}"
)
txt = curl_get(url)
return pd.read_csv(StringIO(txt), sep="\t")
def random_compounds(count: int = 100, subset: str | None = None,
output_fields="zinc_id,smiles,tranche") -> pd.DataFrame:
url = f"{BASE}/substance/random.txt:count={count}&output_fields={output_fields}"
if subset:
url += f"&subset={subset}"
txt = curl_get(url)
return pd.read_csv(StringIO(txt), sep="\t")
def parse_tranche(tranche: str):
"""
Tranche format: H##P###M###-phase
H## = H-bond donors
P### = LogP * 10
M### = molecular weight (Da)
phase = reactivity classification
Example: H05P035M400-0
"""
m = re.match(r"H(\d+)P(\d+)M(\d+)-(\d+)", str(tranche))
if not m:
return None
return {
"h_donors": int(m.group(1)),
"logP": int(m.group(2)) / 10.0,
"mw": int(m.group(3)),
"phase": int(m.group(4)),
}
def main():
# 1) Lookup by ZINC ID
df_id = query_by_zinc_id("ZINC000000000001")
print("By ZINC ID:")
print(df_id.head(), "\n")
# 2) SMILES exact / similarity search (example: benzene)
df_smiles = search_by_smiles("c1ccccc1", dist=3, output_fields="zinc_id,smiles,tranche")
print("SMILES similarity search (dist=3):")
print(df_smiles.head(), "\n")
# 3) Random sampling (lead-like)
df_rand = random_compounds(count=50, subset="lead-like", output_fields="zinc_id,smiles,tranche")
df_rand["tranche_props"] = df_rand["tranche"].apply(parse_tranche)
print("Random lead-like sample with parsed tranche:")
print(df_rand.head(), "\n")
# 4) Simple tranche-based filtering example
# Keep compounds with MW <= 350 and logP <= 3.5 when tranche parsing is available
props = df_rand["tranche_props"].dropna().apply(pd.Series)
filtered = df_rand.loc[props.index].copy()
filtered = filtered.join(props)
filtered = filtered[(filtered["mw"] <= 350) & (filtered["logP"] <= 3.5)]
print(f"Filtered (mw<=350, logP<=3.5): {len(filtered)} rows")
print(filtered[["zinc_id", "smiles", "tranche", "mw", "logP"]].head())
if __name__ == "__main__":
main()https://cartblanche22.docking.org/CartBlanche22 commonly exposes endpoints in the form:
.../substances.txt:zinc_id=<ID1,ID2,...>&output_fields=....../smiles.txt:smiles=<SMILES>&dist=<n>&adist=<n>&output_fields=....../catitems.txt:catitem_id=<SUPPLIER_CODE>.../substance/random.txt:count=<N>&subset=<subset>&output_fields=...Returned data is typically tab-separated text; request only needed columns via output_fields to reduce payload.
dist, adist)dist: similarity/analog expansion control (often used as a threshold-like knob; smaller values yield closer analogs).adist: alternative distance parameter for broader expansion.dist=0, adist=0).dist=1..3 for close analogs; higher values for broader exploration).Commonly useful fields (availability depends on endpoint/data):
zinc_id: ZINC identifiersmiles: SMILES representationsub_id: internal substance identifiersupplier_code: vendor catalog numbercatalogs: supplier/catalog listtranche: encoded property bin (H donors, LogP, MW, phase)Example:
curl "https://cartblanche22.docking.org/substances.txt:zinc_id=ZINC000000000001&output_fields=zinc_id,smiles,catalogs,tranche"ZINC tranches encode coarse physicochemical properties:
H##P###M###-phaseH##: H-bond donorsP###: LogP × 10M###: molecular weight (Da)phase: reactivity classificationUse tranche parsing to implement fast, server-side-friendly filtering workflows (e.g., lead-like/drug-like constraints) before downloading 3D structures.
For docking workflows, use the ZINC22 files library:
Files are organized by tranche and provided in formats such as MOL2, SDF, and DB2.GZ (for DOCK). For large batch downloads, prefer tranche-based retrieval and parallel download tools (e.g., wget, aria2c) while respecting server load.
© aipoch, MIT. Rendered from Markdown: HTML in the file is shown as text, images as links, and headings moved down two levels. Raw file
SKILL.md and 2 other files (references) in scientific-skills/Evidence Insight/zinc-database of aipoch/medical-research-skills.
Open the folder on GitHubat commit 686e09d
Zinc Database next to the 5 skills that share the most tags, products or categories with it. Stars are the repository's; “used in” counts other GitHub owners with a copy.
| Skill | Stars | Used in | Tokens | Auto-check | Licence | Repo updated |
|---|---|---|---|---|---|---|
| Zinc Database this skillaipoch/medical-research-skills | 2k | — | ~1.9k | Automated safety check: Pass | MIT | |
| MolecodeAtomFlow-AI/MoleCode | 305 | — | ~1.9k | Automated safety check: Pass | MIT | |
| Drug DiscoveryTommy-yw/RunbookHermes | 546 | 1 repos | ~2.3k | Automated safety check: Pass | MIT | |
| DiffDock Molecular DockingK-Dense-AI/scientific-agent-skills | 48k | 1 repos | ~3k | Automated safety check: Notes | MIT | |
| Biomedical Analysis Dispatchxjtulyc/MedgeClaw | 617 | 1 repos | ~2k | Automated safety check: Pass | None | |
| Edu Chem Reactionwy51ai/edulab | 1.4k | — | ~1.2k | Automated safety check: Pass | Apache-2.0 |
AtomFlow-AI/MoleCode
A skill your agent uses for deterministic molecule understanding, graph-level editing, generation, and validation with MoleCode — an explicit Mermaid graph in which every atom and bond is a typed…
Tommy-yw/RunbookHermes
Pharmaceutical research assistant for drug discovery workflows.
K-Dense-AI/scientific-agent-skills
Predicts how small molecules bind to a protein with DiffDock, covering batch docking, pose ranking by confidence and checks on the results; not for binding affinity.
xjtulyc/MedgeClaw
Routes bioinformatics, drug discovery, clinical and multi-omics tasks from a chat interface to Claude Code sessions running K-Dense scientific skills, with a live dashboard per task.
wy51ai/edulab
把一个化学反应做成自包含的微观 3D 交互演示网页:左/上为 Three.js 可交互分子动画 (拖滑块看断键·成键·原子重组,分步高亮),右为 KaTeX 反应方程 + 分步讲解 + 原子守恒计数 + 可选能量-反应进程曲线。支持三入口——给定文字反应/方程、随机出题、上传图片识别后演示。
locbp-uzh/biopipelines
Design and run computational protein and ligand workflows on a GPU: binder and enzyme design, de novo backbone generation, inverse folding and sequence redesign, structure prediction, protein-ligand…
aipoch/medical-research-skills
Complete workflow for generating academic research posters from PDF literature; use when you need to extract paper content from PDFs and produce a LaTeX-based poster…
aipoch/medical-research-skills
Analyzes clinical diagnostic accuracy studies for bias using the QUADAS-2 tool.
aipoch/medical-research-skills
Perform comprehensive exploratory data analysis on scientific data files across 200+ file formats.
aipoch/medical-research-skills
A toolkit for preparing ISO 13485:2016 certification documentation for medical device QMS.
aipoch/medical-research-skills
Recommends target journals for manuscript submission by analyzing the paper topic/abstract and the journal distribution of similar PubMed literature; use when users ask for journal…
aipoch/medical-research-skills
Creates academic-poster writing packages for LaTeX using beamerposter, tikzposter, or baposter.
Categories
Access the ZINC (230M+ purchasable compounds) database when you need to look up compounds by ZINC ID/SMILES, run similarity/analog searches, or download 3D ready-to-dock structures for virtual…. Zinc Database is an agent skill from aipoch/medical-research-skills. Access the ZINC (230M+ purchasable compounds) database when you need to look up compounds by ZINC ID/SMILES, run similarity/analog searches, or download 3D ready-to-dock structures for virtual screening and drug discovery.
Zinc Database fits situations like: tasks that involve Drug discovery and cheminformatics.
Run `npx skills add aipoch/medical-research-skills --skill zinc-database -a claude-code`. Or copy the skill folder (scientific-skills/Evidence Insight/zinc-database in aipoch/medical-research-skills) into .claude/skills/zinc-database in your project. Claude Code loads it when a task matches its description.
Run `npx skills add aipoch/medical-research-skills --skill zinc-database -a codex`. Or copy the skill folder (scientific-skills/Evidence Insight/zinc-database in aipoch/medical-research-skills) into .agents/skills/zinc-database in your project. Codex loads it when a task matches its description.
Cursor, Gemini CLI, GitHub Copilot and OpenCode also load SKILL.md folders. With the skills CLI, run `npx skills add aipoch/medical-research-skills --skill zinc-database -a cursor` (or -a gemini-cli, github-copilot or opencode for the others). To copy it by hand, put the folder in .cursor/skills/zinc-database, .gemini/skills/zinc-database, .github/skills/zinc-database and .opencode/skills/zinc-database in your project.
Going by SKILL.md and its folder, Zinc Database needs the command-line tools its instructions call (curl). Our summary lists: Python 3.
SKILL.md names 4 domains. In commands or code: cartblanche22.docking.org; the agent is likely to contact it when it follows the instructions. As links in the text: files.docking.org, zinc.docking.org and wiki.docking.org. This is read from the text; nothing was executed.
Our automated static check of SKILL.md found no risky patterns, such as piping downloads into a shell, reading credential files or hidden Unicode. It is not a guarantee. Review the folder before installing.
Zinc Database is published under the MIT licence (declared in SKILL.md). It allows redistribution, so the full SKILL.md is shown on this page.
About 1.9k tokens (SKILL.md is roughly 7.7k characters). Agents keep only the skill's name and description in context until a task matches; then they load SKILL.md in full. Its references folder adds about 5.1k tokens, read only when the agent opens those files.
Skills that share tags, products or a category with Zinc Database: Molecode (AtomFlow-AI/MoleCode, 305 stars), Drug Discovery (Tommy-yw/RunbookHermes, 546 stars), DiffDock Molecular Docking (K-Dense-AI/scientific-agent-skills, 48k stars) and Biomedical Analysis Dispatch (xjtulyc/MedgeClaw, 617 stars). The comparison table on this page puts their stars, adoption, token cost, safety result and licence side by side.
aipoch (a GitHub organization) maintains it in aipoch/medical-research-skills, which has 1,973 GitHub stars. The repository holds 567 skills in this directory. The repository was last updated on September 17, 2026.
Source: aipoch/medical-research-skills on GitHub. Facts on this page come from the repository at the commit we read; the author's words are quoted as theirs.