kolmorgan

Pinned Repositories

• PGMG

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

  Language:Python543107

• PMDM

  Language:Python9623521

• PyAutoFEP

  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods

  Language:Python159612874

• MolSHAP

  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"

  Language:Python21253

• gmx_MMPBSA

  gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.

  Language:Python218947164

• PBCNet_dataset

  Language:Jupyter Notebook3110

kolmorgan's Repositories