Molecule Benchmarks

Contents:

  • Installation
  • Quick Start Guide
  • Examples
  • API Reference
  • Datasets
  • Valid, Unique, and Novel Fraction
  • Valid Fraction
  • Unique Fraction
  • Valid and Unique Fraction
  • Novel Fraction
  • Unique Fraction at 1000
  • Unique Fraction at 10000
  • Fraction Passing Moses Filters
  • SNN Score (Similarity to Nearest Neighbor)
  • Internal Diversity (IntDiv)
  • Scaffold Similarity
  • Fragment Similarity
  • KL Divergence Score
  • FCD Score (Fréchet ChemNet Distance)
  • Quality Assessment
  • Model Comparison
  • Trade-offs
  • Statistical Significance
  • Conditional Metrics
  • Pharmacophore Metrics
  • Scaffold Metrics
  • Comprehensive Evaluation
  • Context-Aware Interpretation
  • Reporting Guidelines
  • Contributing
  • Changelog
  • Changelog
Molecule Benchmarks
  • Overview: module code

All modules for which code is available

  • molecule_benchmarks.__init__
  • molecule_benchmarks.benchmarker
  • molecule_benchmarks.dataset
  • molecule_benchmarks.moses_metrics
  • molecule_benchmarks.utils

© Copyright 2025, Ole Petersen.

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