bio-molecular-descriptors
Calculates molecular descriptors and fingerprints using RDKit. Computes Morgan fingerprints (ECFP), MACCS keys, Lipinski properties, QED drug-likeness, TPSA, and 3D conformer descriptors. Use when featurizing molecules for machine learning or filtering by drug-likeness criteria.
npx skills add FreedomIntelligence/OpenClaw-Medical-Skills --skill bio-molecular-descriptors --agent claude-code
Same command for any agent — swap --agent for codex, cursor, copilot.
Weekly change comes from our own snapshots, not the repository page — it measures attention, not adoption.
## Version Compatibility Reference examples tested with: RDKit 2024.03+, numpy 1.26+, pandas 2.2+ Before using code patterns, verify installed versions match. If versions differ: - Python: `pip show <package>` then `help(module.function)` to check signatures If code throws ImportError, AttributeError, or TypeError, introspect the installed package and adapt the example to match the actual API rather than retrying. # Molecular Descriptors **"Calculate molecular fingerprints for my compound library"** → Compute structural fingerprints (Morgan/ECFP, MACCS keys) and physicochemical descriptors (Lipinski, QED, TPSA) for molecules, producing feature vectors for similarity analysis or ML models. - Python: `AllChem.GetMorganFingerprintAsBitVect()`, `Descriptors.MolWt()`, `QED.qed()` (RDKit) Calculate fingerprints and physicochemical properties for molecules. ## Morgan Fingerprints (ECFP) **Goal:** Generate circular fingerprints that encode local chemical environments for similarity searching and ML models. **Approach:** Use GetMorganFingerprintAsBitVect with a chosen radius (2 for ECFP4, 3 for ECFP6) and bit length, optionally including chirality information. ```python from rdkit import Ch
- Version Compatibility
- Morgan Fingerprints (ECFP)
- MACCS Keys
- Lipinski Properties
- QED Drug-Likeness
- Complete Descriptor Set
- 3D Conformer Descriptors
- Batch Descriptor Calculation
- Related Skills
What does the bio-molecular-descriptors skill do?
Calculates molecular descriptors and fingerprints using RDKit. Computes Morgan fingerprints (ECFP), MACCS keys, Lipinski properties, QED drug-likeness, TPSA, and 3D conformer descriptors. Use when featurizing molecules for machine learning or filtering by drug-likeness criteria.
How do I install it?
Run `npx skills add FreedomIntelligence/OpenClaw-Medical-Skills --skill bio-molecular-descriptors --agent claude-code` — it drops the skill into your project so the agent can pick it up. Swap the --agent value for codex, cursor or copilot if you use one of those.
Where does this skill come from?
From FreedomIntelligence/OpenClaw-Medical-Skills, a repository with 2,909 stars. We read it straight from the repository tree rather than a submitted listing, so what you see here is what is actually published.
Is a popular skill a good skill?
Not necessarily. Stars measure attention, not adoption — a repository can trend for a week and be abandoned. That is why we show the weekly change from our own snapshots next to the total, instead of a single flattering number.