Getting it into your agent
One page per mod, every tool's command on it. A separate URL per tool would split the same page into five that compete with each other.
npx skills add K-Dense-AI/drug-discovery-agent-skills --skill datamolgit clone --depth 1 https://github.com/K-Dense-AI/drug-discovery-agent-skillsWrote this? Show the measurements
A badge with what this costs and how it scanned, read live from this page, so it follows the numbers instead of freezing them. Markdown for a README, HTML for a documentation site or a project page.
[](https://agentmods.dev/skills/k-dense-ai/drug-discovery-agent-skills/datamol)<a href="https://agentmods.dev/skills/k-dense-ai/drug-discovery-agent-skills/datamol"><img src="https://agentmods.dev/badge/skills/k-dense-ai/drug-discovery-agent-skills/datamol/github.svg" alt="Measured on agentmods" height="20"></a>Or the 80×15 button, for a site that already has a row of RSS and ATOM ones. Only the verdict fits; the numbers stay here.
<a href="https://agentmods.dev/skills/k-dense-ai/drug-discovery-agent-skills/datamol"><img src="https://agentmods.dev/badge/skills/k-dense-ai/drug-discovery-agent-skills/datamol.svg" alt="Reviewed on agentmods" width="80" height="20"></a>- NVIDIA SkillSpector pass
What it costs to keep this loaded
Counted locally with the o200k_base tokenizer, which is exact for GPT models; Claude uses its own tokenizer and its counts differ. Treat this as one consistent yardstick across the catalogue rather than a bill. Prices are per million input tokens.
| Model | Per session | Once invoked |
|---|---|---|
| Fable 5.1 | $0.00178 | $0.02363 |
| Opus 5 | $0.00089 | $0.01182 |
| Sonnet 5 | $0.00036 | $0.00473 |
| Haiku 4.5 | $0.00018 | $0.00236 |
Grade A, and why
datamol scanned grade A with 0 findings against 26 rules in 11 categories — prompt injection, anti-refusal, data exfiltration, privilege escalation, supply chain, agent snooping, system-prompt leakage, SSRF and excessive agency — measured 12d ago.
A static scan of the body, not an audit. Every finding is printed with the line that produced it so you can judge whether it matters here. A mod is markdown that instructs an agent; that is exactly why what it instructs is worth reading.
Nothing flagged
None of the 26 patterns this scan looks for appear in this file: no shell pipes, no recursive deletes, no credential paths, no hidden text, no instruction-override or anti-refusal phrasing, no agent-config snooping. That is not a guarantee, it is the absence of the things that are checkable.
How it starts
The opening of the file, as written. The whole thing — 216 lines — stays where its author put it; the contents beside it link to each section on GitHub.
Datamol Cheminformatics Skill
Overview
Datamol is a Python library that provides a lightweight, Pythonic abstraction layer over RDKit for molecular cheminformatics. Simplify complex molecular operations with sensible defaults, efficient parallelization, and modern I/O capabilities. All molecular objects are native rdkit.Chem.Mol instances, ensuring full compatibility with the RDKit ecosystem.
Checked against: datamol 0.12.5 (PyPI stable, released 2024-06-10; still the current
release as of August 2026). Examples target datamol 0.12.x. Since 0.10.0, modules are lazy-loaded by default (set DATAMOL_DISABLE_LAZY_LOADING=1 to disable). Since 0.12.2, RDKit is a direct PyPI dependency of datamol. Fingerprints use RDKit's rdFingerprintGenerator API (0.12.5+).
Key capabilities:
- Molecular format conversion (SMILES, SELFIES, InChI)
- Structure standardization and sanitization
- Molecular descriptors and fingerprints
- 3D conformer generation and analysis
- Clustering and diversity selection
- Scaffold and fragment analysis
- Chemical reaction application
- Visualization and alignment
- Batch processing with parallelization
- Cloud storage support via fsspec
Installation and Setup
Guide users to install datamol:
uv pip install datamol
RDKit is installed automatically with datamol. For remote file paths (S3, GCS, HTTP), install the matching fsspec backend:
uv pip install s3fs # AWS S3
uv pip install gcsfs # Google Cloud Storage
Import convention:
import datamol as dm
Core Workflows
Ten workflow areas, each with worked code, are documented in references/core_workflows.md:
| # | Area | Covers |
|---|---|---|
| 1 | Basic molecule handling | to_mol, batch conversion, error handling, canonical and isomeric SMILES, sanitization and full standardization |
| 2 | Reading and writing files | SDF, SMILES, CSV, Excel with rendered structures, the universal reader/writer, and cloud or HTTPS paths |
| 3 | Descriptors and properties | the standard descriptor set, parallel computation, aromaticity, stereochemistry, flexibility, and filtering |
| 4 | Fingerprints and similarity | ECFP4 and other types, pairwise and cross-set distances, nearest-neighbour lookup (Tanimoto distance = 1 − similarity) |
| 5 | Clustering and diversity | similarity clustering, diverse subset picking, and cluster centroids |
| 6 | Scaffold analysis | Bemis-Murcko scaffolds, grouping and counting, and scaffold-disjoint train/test splits |
| 7 | Fragmentation | fragmenting molecules, finding common fragments across a library, and fragment-based scoring |
| 8 | 3D conformers | generation, access, RMSD clustering, representative selection, and SASA |
| 9 | Visualization | grids, files, publication SVG, substructure alignment, atom and bond highlighting, conformer display |
| 10 | Chemical reactions | reaction SMARTS, applying to a molecule or a whole library |
What ships with it
8 files beside SKILL.md in the same directory: the scripts, references and assets a skill reads on demand. Not counted in the per-session cost; read them before you install if any of them is executable.
What this file has done since we first saw it
Hashed on every crawl. A supply-chain change to an agent config is a question of when, not whether, so the history is kept rather than the latest state alone.
- 12d ago First seen · 216 lines · 178 tokens per session scan A 05a225162843
datamol is a skill published in the GitHub repository K-Dense-AI/drug-discovery-agent-skills (28 stars, last pushed 5d ago), licensed MIT. It adds 178 tokens to every session and 2,363 once invoked, about $0.0009 per session on Opus 5. A static security scan graded it A with 0 findings. No closer match exists in the catalogue, so it is treated as the original; first seen 2026-08-30.
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