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 agentlas-ai/agentlas-desktop --skill datamolgit clone --depth 1 https://github.com/agentlas-ai/agentlas-desktopWrote 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/agentlas-ai/agentlas-desktop/datamol)<a href="https://agentmods.dev/skills/agentlas-ai/agentlas-desktop/datamol"><img src="https://agentmods.dev/badge/skills/agentlas-ai/agentlas-desktop/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/agentlas-ai/agentlas-desktop/datamol"><img src="https://agentmods.dev/badge/skills/agentlas-ai/agentlas-desktop/datamol.svg" alt="Reviewed on agentmods" width="80" height="20"></a>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 | $0.00067 | $0.02231 |
| Opus 5.5 | $0.00027 | $0.00892 |
| Sonnet 5.5 | $0.00013 | $0.00446 |
| Haiku 4.5 | $0.00007 | $0.00223 |
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 1mo 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 — 218 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.
Version note: Examples target datamol 0.12.x (PyPI stable: 0.12.5, June 2024). 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.
- 1mo ago First seen · 218 lines · 67 tokens per session scan A 39d11469c899
datamol is a skill published in the GitHub repository agentlas-ai/agentlas-desktop (6 stars, last pushed today), licensed Apache-2.0. It adds 67 tokens to every session and 2,231 once invoked, about $0.0003 per session on Opus 5.5. 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 2026-09-15.
Other skills, from other repositories
tbtools
Use when the user asks about TBtools, TBtools-II, TBtools RPC API, TBtools CLI, or bioinformatics operations available through TBtools such as sequence manipulation, BLAST, GFF/GTF/GXF processing, expression tables, heatmaps, trees, MCScanX, DIAMOND, HMMER, MUSCLE, and IQ-TREE.
electron-expert
Expert in Electron framework, desktop app development, IPC, and cross-platform packaging. Use when the user mentions desktop, Node.js, cross platform, Windows, macOS, or Linux, or when the task involves Electron Architecture, Process Types, IPC Communication, or App Lifecycle.
autoresearch
Run an auto research / autoresearch loop for measurable improvements. Use when optimizing a skill, agent, prompt, code path, benchmark, or other target with a mechanical metric: baseline, mutate one thing, verify, keep or discard, log, chart progress, and optionally save improved custom skills or agents through Open…
architecture-diagram
How to draw and maintain the architecture diagram Ensemblr keeps for a workspace — ensemblrgetarchitecturediagram to fetch the stored one (it answers with null when nobody has drawn this workspace yet), the IR shape, how to derive it from the codebase, and ensemblrupdatearchitecturediagram to store it. Read this when…
research-orchestrator
Becomes a principal research scientist who orchestrates deep, multi-source research by coordinating evidence gathering, grading source quality, and synthesizing findings with explicit confidence levels. Use when the user needs a comprehensive research report on a complex topic, evidence-based analysis with source…
ensemblr
How Ensemblr works from inside it — the workspace/git-worktree model, the ensemblr control tools and what their answers mean, the committed .ensemblr/settings.toml (setup and run scripts, [git], [prompts], [infisical], environment variables), /.config/ensemblr/config.json, the Changes panel and diff comments, the…