wenchangzhou-qtx

Pinned Repositories

• DiffLinker

  DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design

  Language:Python26940

• REINVENT4

  AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

  Language:Python26261

• openfe

  The Open Free Energy toolkit

  Language:Python12314

• MolScore

  An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular design

  Language:Python11619

• PMDM

  Language:Python7316

• MolGpKa

  The graph-convolutional neural network for pka prediction

  Language:Python5624

• PGMG

  The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.

  Language:Python497

• cinnabar

  Package for consistent reporting of relative free energy results

  Language:Python3712

• acegen-open

  Language models for drug discovery using torchrl

  Language:Python337

• gromacs-ramd

  Random Acceleration Molecular Dynamics in GROMACS

  Language:C++307

wenchangzhou-qtx's Repositories