Scoring Functions

Functions for computing 3D similarity scores between molecules.

Constants

Constants for 3D representations.

• Gaussian Overlap (Shape Similarity)
  • PyTorch Implementation
  • NumPy Implementation
  • JAX Implementation
• Electrostatic Scoring
  • PyTorch Implementation
  • NumPy Implementation
  • JAX Implementation
• Pharmacophore Scoring
  • PyTorch Implementation
  • NumPy Implementation
  • JAX Implementation