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datamol

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About datamol

D

datamol

Pythonic wrapper around RDKit with simplified interface and sensible defaults

datamol is an agent skill for cheminformatics with datamol, a Pythonic wrapper around RDKit that offers a simpler interface and sensible defaults. It is preferred for standard drug discovery tasks, including SMILES parsing, standardisation and molecular operations. Its molecular objects are native RDKit molecule objects, so they work with the wider RDKit ecosystem. The skill also gives efficient parallelisation and modern input and output. The verified target is datamol 0.13.0, released on 9 September 2026, checked on Python 3.13 with RDKit 2026.03.6. Python 3.11 or newer and RDKit 2024.09 or newer are required. The 0.13 distribution includes runtime dependencies for SELFIES, visualisation, cloud, Excel and Parquet. The skill advises pinning the environment, because RDKit upgrades can change canonical representations and retained conformers. For that reason it suggests comparing chemical invariants rather than a fixed conformer count or an exact canonical string. Current API examples and verification limits are recorded in a review file. It is part of the k-dense-ai scientific agent skills repository on GitHub, which has about 49,600 stars.

View datamolAll AI Skills apps
Price
Free
Made by
k-dense-ai
Category
AI Skills
Website
github.com/k-dense-ai/scientific-agent-skills/datamol