lijunFFF0513

lijunFFF0513's Stars

• chemprop/chemprop

  Message Passing Neural Networks for Molecule Property Prediction

  Language:Python1.8k599

• MolecularAI/maize

  A graph-based workflow manager for computational chemistry pipelines

  Language:Python423

• MolecularAI/REINVENT4

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

  Language:Python39098

• dptech-corp/Uni-GBSA

  An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculation.

  Language:Python10021

• Wang-Lin-boop/CADD-Scripts

  Scripts for virtual screening, cross docking and protein relax using Schrödinegr and Rosetta

  Language:Shell6222

• LBC-LNBio/parKVFinder-win

  parKVFinder-win: thread-level parallel KVFinder for Windows

  Language:C93

• luancarvalhomartins/PyAutoFEP

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

  Language:Python17277

• lmmpf/PyAutoFEP

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

  Language:Python7421