alxpks

alxpks's Stars

• rinikerlab/lightweight-registration

  Language:Jupyter Notebook3413

• AlbertoBoldrini/simd-cpp

  Light SIMD library for modern C++

  Language:C++10

• wg-easy/wg-easy

  The easiest way to run WireGuard VPN + Web-based Admin UI.

  Language:JavaScript12.9k1.3k

• kotori-y/Scopy

  An integrated negative design python library for desirable HTS/VS database design

  Language:Python4213

• sib-swiss/training-collection

  Collection of bioinformatics training materials

  Language:Python948181

• chembl/FPSim2

  Simple package for fast molecular similarity searches

  Language:Python10417

• pyston/pyston

  A faster and highly-compatible implementation of the Python programming language.

  Language:Python2.5k89

• AstraZeneca/chemicalx

  A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)

  Language:Python70289

• reymond-group/drfp

  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.

  Language:Jupyter Notebook5916

• lmmentel/awesome-python-chemistry

  A curated list of Python packages related to chemistry

  1.1k203

• juanfont/headscale

  An open source, self-hosted implementation of the Tailscale control server

  Language:Go21k1.2k

• slackhq/nebula

  A scalable overlay networking tool with a focus on performance, simplicity and security

  Language:Go14.1k941

• jenniening/deltaVinaXGB

  This is a machine-learning based protein-ligand scoring function.

  Language:C++4714

• mamba-org/mamba

  The Fast Cross-Platform Package Manager

  Language:C++6.6k343

• ATOMScience-org/AMPL

  The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in silico drug discovery.

  Language:Jupyter Notebook13262

• Valdes-Tresanco-MS/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:Python20163

• pharmai/plip

  Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Adasme et al. (2021), https://doi.org/10.1093/nar/gkab294

  Language:Python429102

• chemosim-lab/ProLIF

  Interaction Fingerprints for protein-ligand complexes and more

  Language:Python33966

• jp43/DockBox

  Python package to facilitate the use of popular docking software

  Language:Python147

• playmolecule/ligdream

  Novel molecules from a reference shape!

  Language:Jupyter Notebook8124

• ccsb-scripps/AutoDock-GPU

  AutoDock for GPUs and other accelerators

  Language:C++368102

• ccsb-scripps/AutoDock-Vina

  AutoDock Vina

  Language:C++562199

• gnina/gnina

  A deep learning framework for molecular docking

  Language:C++578142

• cp2k/cp2k

  Quantum chemistry and solid state physics software package

  Language:Fortran802372

• limresgrp/FMAP_v1

  Codes to use funnel-metadynamics and funnel metadynamics automated protocol

  Language:Tcl219

• life4/textdistance

  📐 Compute distance between sequences. 30+ algorithms, pure python implementation, common interface, optional external libs usage.

  Language:Python3.3k246

• MolecularAI/Lib-INVENT

  Language:Jupyter Notebook5329

• microsoft/Web-Dev-For-Beginners

  24 Lessons, 12 Weeks, Get Started as a Web Developer

  Language:JavaScript82.3k12.3k

• rdkit/mmpdb

  A package to identify matched molecular pairs and use them to predict property changes.

  Language:Python19855

• NIEHS/OPERA

  Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy assessment for physicochemical properties, environmental fate and toxicological endpoints. ==================>Download the latest compiled version from the "releases" tab and run the executable installer.

  Language:MATLAB6920