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DrugFlow

v1.0.2

Multi-flow API workflow skill for this DrugFlow Django repository. Use when an agent needs executable end-to-end API procedures such as login/register, works...

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by @ashipiling·MIT-0
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License
MIT-0
最后更新
2026/3/18
安全扫描
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无害
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OpenClaw
安全
high confidence
The skill's code, instructions, and requirements are coherent for a DrugFlow API workflow: it runs HTTP calls, may read local PDB/ligand files and upload them to a configured base_url, and does not request unrelated credentials or install arbitrary third-party code.
评估建议
This skill appears to do what it claims: run DrugFlow API flows and upload/submit files to a DrugFlow server. Before installing or invoking it, verify the source (there's no homepage and the owner is unknown), and only point scripts to a trusted base_url. Be aware that running flows will read local PDB/ligand/smiles files and transmit them (and will send supplied email/password) to the configured server — avoid running it against untrusted endpoints or with sensitive files/credentials. If you ne...
详细分析 ▾
✓ 用途与能力
The name/description (end-to-end DrugFlow API flows) matches the included scripts and reference docs. The scripts perform sign-in, workspace/balance/job operations, create jobs, upload datasets and poll results — all expected for this purpose.
ℹ 指令范围
SKILL.md and the scripts direct the agent to run flow scripts that will read local files (PDB, ligands, smiles files) and send them to the provided base_url. This behavior is coherent with docking/structure/VS flows, but it means the agent will access and transmit local files when asked to run those flows.
✓ 安装机制
No install spec; the skill ships Python scripts only. No external installers, downloads, or package installs are requested by the skill metadata.
ℹ 凭证需求
The skill does not request environment variables or platform credentials. It expects runtime parameters (base_url, email, password) passed to scripts — which is appropriate for authenticating to a DrugFlow deployment, but those credentials will be transmitted to whatever base_url is supplied, so the target URL must be trusted.
✓ 持久化与权限
always is false and there is no installation hook or config mutation. The skill does network I/O and file I/O when executed but does not request elevated system privileges or persistent autorun.
安全有层次，运行前请审查代码。

License

MIT-0

可自由使用、修改和再分发，无需署名。

运行时依赖

无特殊依赖

版本

latestv1.0.22026/3/18

- Added default behavior for molecular factory: runs non-docking jobs unless docking is explicitly requested (`args.need_docking=false`, `args.pdb_use.*=false`). - Set default generation models for molecular factory: `args.molgen_algos=["Frag-GPT","REINVENT"]`. - No code changes; documentation updates only.

● 无害

安装命令 点击复制

官方npx clawhub@latest install drugflow-api
镜像加速npx clawhub@latest install drugflow-api --registry https://cn.clawhub-mirror.com

技能文档

Route requests to the correct DrugFlow API flow and execute with minimal ambiguity.

Flow Selection

  • Read references/index.md first.
  • Match user intent to one flow.
  • Load only that flow's reference files.
  • Prefer script execution from scripts// when available.

Current Flows

  • Common APIs: reusable auth/workspace/balance/jobs APIs available.
  • Virtual screening: complete flow available.
  • Docking: complete flow available.
  • ADMET: complete flow available.
  • Rescoring: complete flow available.
  • Structure extract: complete flow available (img2mol backend type).
  • Molecular factory: complete flow available (with atom-selection helpers).

Common APIs Workflow

Virtual Screening Workflow

Docking Workflow

  • Read references/flows/docking/call-flow.md.
  • Read references/flows/docking/payloads.md.
  • Use scripts/docking/run_docking_flow.py for end-to-end execution.
  • Create docking jobs through POST /api/jobs with multipart fields pdb, ligands, pdb_content, and args.
  • Site-driven docking box note: when --site is provided but center/size/radius are omitted, the script auto-derives the docking box from that site in local PDB.
  • Always include ws_id on job list/detail requests and pass expect_tokens/avail_tokens in non-private mode.

ADMET Workflow

  • Read references/flows/admet/call-flow.md.
  • Read references/flows/admet/payloads.md.
  • Use scripts/admet/run_admet_flow.py for end-to-end execution.
  • ADMET job type is fixed to admet-dl.
  • Support two input modes:
  • direct smiles list
  • dataset mode via dataset_id + smiles_col
  • For /api/jobs create, pass name, type=admet-dl, args, ws_id, and in non-private mode expect_tokens/avail_tokens.

Rescoring Workflow

  • Read references/flows/rescoring/call-flow.md.
  • Read references/flows/rescoring/payloads.md.
  • Use scripts/rescoring/run_rescoring_flow.py for end-to-end execution.
  • Create rescoring jobs through POST /api/jobs with:
  • type=rescoring
  • form fields pdb, ligands, smiles_col
  • args.mode=semi and args.rescoring_functions
  • Script enforces input files: --pdb-file must be .pdb, --ligands-file must be .sdf.
  • Always include ws_id; in non-private mode include expect_tokens and avail_tokens.

Structure Extract Workflow

Molecular Factory Workflow

  • Read references/flows/molecular-factory/call-flow.md.
  • Read references/flows/molecular-factory/payloads.md.
  • Use scripts/molecular-factory/run_molecular_factory_flow.py:
  • atom-info
  • extract-partial
  • draw-atom-index
  • create-job
  • Default to non-docking molecular factory unless user explicitly asks for docking:
  • args.need_docking=false
  • args.pdb_use.*=false
  • Default generation models:
  • args.molgen_algos=["Frag-GPT","REINVENT"]
  • Use helper APIs first to confirm selected_atoms/start_atoms, then submit molecular_factory job.
  • Always pass ws_id; in non-private mode include expect_tokens and avail_tokens.

Output Contract

  • Return method + endpoint + required parameters for each step.
  • Return key ids and state: ws_id, job_id, state, result count.
  • When running scripts, return command + important outputs.

Expansion Rules

  • Add new flow docs under references/flows// with call-flow.md and payloads.md.
  • Add runnable scripts under scripts//.
  • Update references/index.md and this file's Current Flows section.

References

数据来源：ClawHub ↗ · 中文优化：龙虾技能库
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