Fine-tune molecular structure analysis
rdkitskillsetup L2★27,559
K-Dense-AI/scientific-agent-skills ↗What it does
Parse and analyze molecular structures programmatically
Best for
Drug discovery requiring fine-grained molecular control: SMILES parsing, descriptors, fingerprints, reactions, stereochemistry.
Inputs
- · SMILES, MOL file, or InChI
- · Optional: molecule sanitization settings
Outputs
- · Canonical SMILES
- · Descriptors (MW, LogP, TPSA, etc)
- · Fingerprints
- · Ring info, stereochemistry
- · Substructure matches
Requires
- · numpy (fingerprints)
- · scipy (optional)
Preconditions
RDKit installed; valid molecular structure
Failure modes
- · Invalid SMILES returns None silently
- · Valence errors without explicit sanitization flag
- · Large Hilbert spaces slow fingerprint computation
Trust signals
- · Sanitization control (validate without auto-fix)
- · Ring info and chirality APIs
- · Substructure search
- · Reaction templates