Data and model weights for "Latent Space Localization Enables Protein-Guided Molecular Generation"

This record contains the source code associated with the study “Latent Space Localization Enables Protein-Guided Molecular Generation”. The software includes scripts and configuration files for molecular VAE pretraining, protein-projector training, protein-conditioned molecular generation, docking-based evaluation, latent-neighbourhood analysis, molecular-dynamics/MMGBSA post-processing, and figure/table generation. The repository is intended to reproduce the computational analyses reported in the manuscript when used together with the archived data, model weights, and configuration files provided in the associated dataset record.