riquri

riquri's Stars

• riquri/PaCS-MD

  PaCS-MD (Parallel cascade selection molecular dynamics)

  Language:Shell1

• 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++7521

• AstexUK/ESP_DNN

  A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces

  Language:Python8752

• y4suda/BEMM-GEN

  Biomolecular_Environment_Mimicking_Model_(BEMM)_Geneletaor

  Language:Python91

• luwei0917/DynamicBind

  repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model

  Language:Jupyter Notebook21646

• KosinskiLab/AlphaPulldown

  Language:Python23648

• psi4/psi4

  Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

  Language:C++1k455

• naokob/HPPNcolor

  Language:Python102

• haddocking/pdb-tools

  A dependency-free cross-platform swiss army knife for PDB files.

  Language:Python392114

• EPISOLrelease/EPISOL

  The Expanded Package for IET Solvation

  Language:PHP82

• riquri/LoCoMock

  LogP-corrected Membrane Docking for Ligand-Protein Complexes

  Language:Jupyter Notebook41

• chemosim-lab/ProLIF

  Interaction Fingerprints for protein-ligand complexes and more

  Language:Python38072

• daschaa/billboard

  📰 Add a text to your Mac menu bar

  Language:Swift482

• steineggerlab/foldcomp

  Compressing protein structures effectively with torsion angles

  Language:C++16314

• CBDD/rDock

  rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. It is designed for High Throughput Virtual Screening (HTVS) campaigns and Binding Mode prediction studies.

  Language:C++5221

• YoshitakaMo/localcolabfold

  ColabFold on your local PC

  Language:Python632141

• keiradams/SQUID

  Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"

  Language:Python576

• ohuelab/Solubility_AfDesign

  Controlling the usage of hydrophobic residues on AfDesign for binder peptide design with AlphaFold hallucination protocol

  Language:Python317

• Pranavkhade/PACKMAN

  PACKMAN: PACKing and Motion ANalysis

  Language:Python337

• arneschneuing/DiffSBDD

  A Euclidean diffusion model for structure-based drug design.

  Language:Python37383

• biomap-research/xTrimoMultimer

  Language:Python7517

• cxli233/FriendsDontLetFriends

  Friends don't let friends make certain types of data visualization - What are they and why are they bad.

  Language:R6.5k253

• ur-whitelab/wazy

  Bayesian Optimization with Pretrained Protein Sequence Models

  Language:Jupyter Notebook528

• lcbc-epfl/metal-site-prediction

  Language:Jupyter Notebook377

• QVina/qvina

  Accurately speed up AutoDock Vina

  Language:C++13547

• yt-dlp/yt-dlp

  A feature-rich command-line audio/video downloader

  Language:Python95.6k7.5k

• amkozlov/raxml-ng

  RAxML Next Generation: faster, easier-to-use and more flexible

  Language:C++40463

• jensengroup/molcalc

  MolCalc is a web interface that allows anyone to build molecules and calculate molecular properties online

  Language:HTML8720

• riquri/wheel-diagram

  Plot wheel diagram for alpha-helix.

  Language:HTML3

• riquri/post-string

  Language:Jupyter Notebook3