---
title: "RDKit Cheminformatics Toolkit - Air Market"
description: "This is a chemistry toolkit for working with molecules in code: reading them in, measuring their properties, comparing them, searching them and drawing them out. It is the fine-grained option, for wh…"
canonical: "https://airmarket.ai/app/rdkit"
---

[Air Market](/) / [Data & Analytics](/category/data) / RDKit Cheminformatics Toolkit

Skill by [dp-archive](/@dp-archive)

# RDKit Cheminformatics Toolkit

Molecular work where you want control over every step

## What this does

This is a chemistry toolkit for working with molecules in code: reading them in, measuring their properties, comparing them, searching them and drawing them out. It is the fine-grained option, for when you need to control the details. If your workflow is a standard one, datamol wraps this with a simpler interface.

### Top 3 things it does for you

- Read molecules from SMILES or SDF files
- Calculate descriptors like MW, LogP and TPSA
- Search structures for a substructure or a close match

## Information

**RDKit Cheminformatics Toolkit at a glance**

|  |  |
| --- | --- |
| Kind | Skill |
| Publisher | [dp-archive](/@dp-archive) |
| Category | [Data & Analytics](/category/data) |
| Works with | Agent Skills - an open standard supported by 40+ agents |
| Size | 85 KB |
| Licence | Apache-2.0 |
| Repository | [dp-archive/archive](https://github.com/dp-archive/archive/tree/f8bf8cab697714b02956d2d363631e4ee9547927/seed_skills/rdkit) |
| GitHub stars | 1,105 (as of Nov 2026) |
| Installs | 29, counted by skills.sh (Nov 2026) |

## Security report

**Verified.** AIR scanned this exact version of RDKit Cheminformatics Toolkit and flagged nothing. AIR's verdict: **safe**.

**What RDKit Cheminformatics Toolkit's check was run against**

|  |  |
| --- | --- |
| Commit | f8bf8cab697714b02956d2d363631e4ee9547927 |
| Content hash | b411bb871e09f08005cfffae522d0ecb8b7e93970d39b135266493a55abba710 |
| Files read | [Browse the files at this exact commit](https://github.com/dp-archive/archive/blob/f8bf8cab697714b02956d2d363631e4ee9547927/seed_skills/rdkit/SKILL.md) |

A scan is named by the exact content it read, not by a version number. A different version is a different artifact, and nothing here applies to a version AIR has not scanned.

[Read the full security report for RDKit Cheminformatics Toolkit](/security/rdkit)

## About RDKit Cheminformatics Toolkit

This is a cheminformatics toolkit for fine-grained molecular control. It covers SMILES and SDF parsing, descriptors such as MW, LogP and TPSA, fingerprints, substructure search, 2D and 3D generation, similarity, and reactions.

For standard workflows there is a simpler option: datamol, which wraps RDKit. Choose RDKit itself when you need advanced control, custom sanitization, or specialised algorithms.

## What's inside

- SKILL.md - instructions
- references/api_reference.md - reference
- references/descriptors_reference.md - reference
- references/smarts_patterns.md - reference
- scripts/molecular_properties.py - script
- scripts/similarity_search.py - script
- scripts/substructure_filter.py - script

## Questions

### Is RDKit Cheminformatics Toolkit safe to install?

AIR scanned this exact version of RDKit Cheminformatics Toolkit and flagged nothing. AIR's verdict: safe. The verdict is named by the content that was read, at commit f8bf8cab6977, so it cannot drift onto a version nobody scanned. The full report is at https://airmarket.ai/security/rdkit.

### How do I install RDKit Cheminformatics Toolkit?

Open https://airmarket.ai/app/rdkit on Air Market and use the install action: Air Market hands Claude a prompt naming this exact skill, and Claude sets it up. Source, pinned to the exact commit this listing describes: https://github.com/dp-archive/archive/tree/f8bf8cab697714b02956d2d363631e4ee9547927/seed_skills/rdkit. Install from that link, not the branch.

## Related on Air Market

- [More Data & Analytics listings](/category/data)
- [Everything by dp-archive](/@dp-archive)

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Canonical URL: <https://airmarket.ai/app/rdkit>