astomer2

astomer2's Stars

• google-deepmind/alphafold3

  AlphaFold 3 inference pipeline.

  Language:Python6.3k58321779

• jwohlwend/boltz

  Official repository for the Boltz-1 biomolecular interaction model

  Language:Python1.7k34146232

• kyegomez/AlphaFold3

  Implementation of Alpha Fold 3 from the paper: "Accurate structure prediction of biomolecular interactions with AlphaFold3" in PyTorch

  Language:Python783226105

• ccsb-scripps/AutoDock-Vina

  AutoDock Vina

  Language:C++68626325231

• gnina/gnina

  A deep learning framework for molecular docking

  Language:C++67933242154

• RosettaCommons/PyRosetta.notebooks

  Jupyter Notebooks for learning the PyRosetta platform for biomolecular structure prediction and design

  Language:Jupyter Notebook54932935158

• martinpacesa/BindCraft

  User friendly and accurate binder design pipeline

  Language:Python4671019293

• pablo-arantes/making-it-rain

  Cloud-based molecular simulations for everyone

  Language:Rich Text Format42516126117

• RosettaCommons/rosetta

  The Rosetta Bio-macromolecule modeling package.

  Language:C++2331983478

• dptech-corp/Uni-Dock

  Uni-Dock: a GPU-accelerated molecular docking program

  Language:C++214116745

• guyujun/pyrosetta-basic

  Language:Jupyter Notebook1566739

• huankoh/PSICHIC

  PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence data

  Language:Jupyter Notebook951912

• hgbrian/biomodals

  bioinformatics tools running on modal

  Language:Python866311

• DeltaGroupNJUPT/Vina-GPU-2.1

  Vina-GPU 2.1, an improved docking toolkit for faster speed and higher accuracy on the virtual screening

  Language:C++8545829

• YuzheWangPKU/DiffPepBuilder

  Official repository for Target-Specific De Novo Peptide Binder Design with DiffPepBuilder

  Language:Python791169

• aqlaboratory/hsm

  Code associated with "Biophysical prediction of protein-peptide interactions and signaling networks using machine learning."

  Language:Jupyter Notebook716221

• Boehringer-Ingelheim/pyPept

  pyPept: a python library to generate atomistic 2D and 3D representations of peptides

  Language:Python6810812

• ci-lab-cz/streamd

  Fully automated high-throughput MD pipeline

  Language:Python5641615

• SMU-CATCO/SmartCADD

  SmartCADD is an open-source virtual screening platform that combines deep learning, computer-aided drug design (CADD), and quantum mechanics methodologies within a user-friendly Python framework.

  Language:Python30016

• pengxingang/PocketXMol

  Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.

  Language:Python25121

• BioComputingUP/ring-pymol

  This is the public repository for the RING PyMOL plugin developed by the BioComputing UP laboratory at the University of Padua

  Language:Python23795

• hongliangduan/HighFold

  Language:Python23128

• akiyamalab/cycpeptmp

  Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides

  Language:Python19113

• TUHH-TVT/openCOSMO-RS_conformer_pipeline

  Language:Python19394

• Genentech/ringer

  RINGER: Rapid Conformer Generation for Macrocycles with Sequence-Conditioned Internal Coordinate Diffusion

  Language:Python16701

• briandasantini/cPEPmatch

  Tool to design cyclic peptides that mimic proteins and target their binding partners.

  Language:Jupyter Notebook10101

• huifengzhao/CPSet

  910

• bigginlab/Macroconf

  MacroConf Dataset & Workflows to Assess Cyclic Peptide Solution Structures

  Language:Jupyter Notebook4000

• yling01/ala_scan

  Alanine Scan Protocol

  Language:Python3200

• roncv/MPss

  CGMD sytem setup Colab notebooks.

  Language:Jupyter Notebook1100