datamol
k-dense-aiHandle molecular data with simpler cheminformatics workflows.
cheminformatics
What it does
Simplifies molecular cheminformatics work through Datamol workflows, examples, API guidance, and recommended practices.
When to use it
Use for standard drug-discovery tasks such as molecular parsing, standardization, descriptors, fingerprints, clustering, conformers, and parallel processing.
How to use it
Give it a molecular cheminformatics coding task; it creates project code using Datamol and native RDKit molecule objects.
Uses
Access · 5
This skill
S3
Writes molecular files to S3
user-provided HTTPS URLs
Reads user-provided HTTPS data
AWS provider environment variables
Reads AWS provider credentials
GOOGLE_APPLICATION_CREDENTIALS
Reads Google Cloud credentials
Good to know
- advertises something the task does not need
What you need · 7
Requires Python 3.8 or newer.
Requires the datamol package; its RDKit dependency is installed automatically.
Optionally enables cloud I/O with AWS S3 through fsspec.
Optionally enables cloud I/O with Google Cloud Storage through fsspec.
About this skill
- Visibility
- Public
- Repository
- k-dense-ai/scientific-agent-skills
- Created
- Oct 8, 2026
- Updated
- Oct 8, 2026
- Files
- 9