API reference

Every public class and function in qsarkit, generated from the package’s NumPy-style docstrings. Each entry documents its parameters, return values, a worked example, and the scientific references (with DOIs) behind the algorithm it implements.

• Base
• Chemistry
• Functional pipe API
• Data quality
• Representation
• Transform
• Neighbors
• Clustering
• Models
• Feature selection
• Model selection
• Metrics
• Validation
• Applicability domain
• Uncertainty
• SAR interpretation
• Explainability
• Chemical space
• Reporting
• Persistence
• Utilities