k-dense-ai/scientific-agent-skills · skills/datamol/SKILL.md
datamol skillA
Pythonic wrapper around RDKit with simplified interface and sensible defaults. Preferred for standard drug discovery including SMILES parsing, standardization, descriptors, fingerprints, clustering, 3D conformers, parallel processing. Returns native rdkit.Chem.Mol objects. For advanced control or custom parameters, use rdkit directly.
Latest version
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Versions
| version | committed | commit | size | audit | |
|---|---|---|---|---|---|
| v1.2 latest | 2026-09-02 | 1e5eeff | 8,976 B | A | view · diff |
| v1.1 | 2026-07-26 | 2f2022d | 8,018 B | A | view · diff |
| v1.0 | 2026-07-26 | b085e11 | 20,664 B | A | view · diff |
| git:20260611.1b8fae3 | 2026-06-11 | 1b8fae3 | 20,669 B | A | view |
Audit of the latest version
A 17 of 17 checks passed. Deterministic, no model, same answer every run.
- pass: Frontmatter block present
- pass: Frontmatter declares a name
- pass: Frontmatter declares a description
- pass: Size between 200 bytes and 200 KB (8976 bytes)
- pass: No zero-width or bidi control characters
- pass: No instruction hidden inside an HTML comment
- pass: No link to an exfiltration or paste host
- pass: No credential-shaped string
- pass: No instruction to send local credentials anywhere
- pass: No text hidden with inline styles
- pass: No prompt-injection phrasing
- pass: No curl or wget piped into a shell
- pass: No recursive delete of root, home or parent
- pass: No instruction to read or print local credentials
- pass: No base64 blob over 200 characters
- pass: No link to a raw IP address
- pass: No script tag
Source
GitHub
k-dense-ai/scientific-agent-skills · 42,925 stars · license MIT · pushed 2026-09-02 · branch main
API
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