Alternatives and similar repositories for iqb-2025

Users that are interested in iqb-2025 are comparing it to the libraries listed below

• HFooladi / GNNs-For-Chemists
  Implementations of different GNNs from scratch for chemists
  ☆138Updated last month
• ingcoder / easy-md
  Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.
  ☆131Updated this week
• wolberlab / OpenMMDL
  Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes
  ☆135Updated last week
• Aouidate / Chemoinformatics-tutos
  Compilation of chemoinformatics and machine learning techniques
  ☆59Updated last year
• HoffOskar / ML_From_Scratch
  Creating machine learning algorithms from scratch
  ☆18Updated 2 months ago
• ingcoder / dock-prep
  Pipeline converting PDB files to docking-ready PDBQT format
  ☆17Updated 2 months ago
• MolecularAI / DockStream
  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
  ☆119Updated 2 years ago
• durrantlab / gypsum_dl
  Open-source tool to generate 3D-ready small molecules for virtual screening
  ☆54Updated 3 weeks ago
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆84Updated 3 weeks ago
• PatWalters / chem_tutorial
  ☆91Updated 3 years ago
• fhh2626 / BFEE2
  binding free energy estimator 2
  ☆119Updated 3 weeks ago
• pritampanda15 / PandaDock
  PandaDock: A Physics-Based Molecular Docking using Python
  ☆70Updated this week
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆77Updated 2 years ago
• janash / iqb-2024
  Notebooks and environment set up for IQB 2024 workshop - Python for Molecular Docking
  ☆67Updated 5 months ago
• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆185Updated last week
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆65Updated this week
• pritampanda15 / PandaMap
  Ligand-Protein Interaction Mapping
  ☆55Updated last month
• deGrootLab / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆150Updated last month
• Gervasiolab / OpenBPMD
  ☆65Updated last year
• czodrowskilab / VSFlow
  ☆91Updated 4 months ago
• tubiana / protocolGromacs
  Automatic gromacs protocol from preparation to production with ligand parametrization through
  ☆69Updated 2 months ago
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆48Updated this week
• sulfierry / free_energy_landscape
  The Free Energy Landscape Analysis tool offers a comprehensive suite for analyzing and visualizing the free energy landscape derived from…
  ☆21Updated 4 months ago
• DrugBud-Suite / CADD_Vault
  ☆51Updated 3 months ago
• DweipayanG / GROMACS-Protein-Ligand
  ☆49Updated 2 years ago
• dptech-corp / Uni-GBSA
  An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…
  ☆112Updated 7 months ago
• tdudgeon / simple-simulate-complex
  Simple protein-ligand complex simulation with OpenMM
  ☆85Updated last year
• rcsb / py-rcsb-api
  Python interface for RCSB.org API services
  ☆30Updated this week
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆87Updated 2 months ago
• ChemBioHTP / EnzyHTP
  EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling
  ☆25Updated this week