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MolCraftDiffusion

Getting Started

Installation

Tutorials

Tutorial 0: Data Preparation & Management
Tutorial 1: Training a Diffusion Model
Tutorial 2: Training a Regressor Model
Tutorial 3: Training a Time-Aware Guidance Model
Tutorial 4: Fine-Tuning a Diffusion Model
Tutorial 5: Molecule Generation Overview
Tutorial 6: Structure-Guided Generation
Tutorial 7: Property-Directed Generation
Tutorial 8: Prediction and Evaluation Modes
Tutorial 9: Analyze Module - 3D Molecular Structure Analysis

API Reference

API Reference
- MolecularDiffusion

MolecularDiffusion.utils.shepherd_score.score¶

Submodules¶

MolecularDiffusion.utils.shepherd_score.score.analytical_gradients
MolecularDiffusion.utils.shepherd_score.score.constants
MolecularDiffusion.utils.shepherd_score.score.electrostatic_scoring
MolecularDiffusion.utils.shepherd_score.score.electrostatic_scoring_np
MolecularDiffusion.utils.shepherd_score.score.gaussian_overlap
MolecularDiffusion.utils.shepherd_score.score.gaussian_overlap_np
MolecularDiffusion.utils.shepherd_score.score.pharmacophore_scoring
MolecularDiffusion.utils.shepherd_score.score.pharmacophore_scoring_np

MolecularDiffusion.utils.shepherd_score.score.analytical_gradients

MolecularDiffusion.utils.shepherd_score.pharm_utils.pharmvec

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MolecularDiffusion.utils.shepherd_score.score
- Submodules