RDKit Cheminformatics Toolkit

These scripts can be executed directly or used as templates for custom workflows.

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Evaluated by: xiaomi/mimo-v2-flash:free

Last evaluated: March 29, 2026

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3.0 /5

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---
name: rdkit
description: Cheminformatics toolkit for fine-grained molecular control. SMILES/SDF parsing, descriptors (MW, LogP, TPSA), fingerprints, substructure search, 2D/3D generation, similarity, reactions. For standard workflows with simpler interface, use datamol (wrapper around RDKit). Use rdkit for advanced control, custom sanitization, specialized algorithms.
license: BSD-3-Clause license
metadata:
    skill-author: K-Dense Inc.
---

# RDKit Cheminformatics Toolkit

## Overview

RDK...

Full prompt length: 20421 characters

Tools & Technologies

• python
• Python