Parse and fingerprint molecules
datamolskillsetup L2★27,559
K-Dense-AI/scientific-agent-skills ↗What it does
Wrap RDKit with simplified API for drug discovery
Best for
Drug discovery pipelines avoiding low-level RDKit chemistry code.
Inputs
- · SMILES strings
- · rdkit.Chem.Mol objects
- · compound libraries
Outputs
- · Standardized molecules
- · molecular descriptors
- · fingerprints
- · clusters
Requires
- · RDKit
- · Datamol wrapper
Preconditions
Python, RDKit installed, Datamol package
Failure modes
Invalid SMILES rejected, 3D conformer generation stalls on large batch
Trust signals
- · Pythonic interface with sensible defaults
- · Parallel processing support