Convert molecules to ML feature vectors
molfeatskillsetup L2★27,559
K-Dense-AI/scientific-agent-skills ↗What it does
Convert SMILES to molecular feature vectors
Best for
Quickly featurizing chemical structures for QSAR, virtual screening, or deep learning without manual descriptor engineering.
Inputs
- · SMILES strings or RDKit Mol objects
Outputs
- · Numerical feature vectors (numpy arrays)
Requires
- · RDKit
- · PyTorch
- · datamol
Preconditions
- · Python 3.9-3.10
- · molfeat 0.11.0 installed
Failure modes
- · Invalid SMILES syntax
- · Unsupported featurizer type
- · Python version incompatibility
Trust signals
- · 100+ pre-trained featurizers
- · Scikit-learn compatible
- · Parallel processing support