Alternatives and similar repositories for REINVENT4

Users that are interested in REINVENT4 are comparing it to the libraries listed below

• chemosim-lab / ProLIF
  Interaction Fingerprints for protein-ligand complexes and more
  ☆434Updated last week
• MolecularAI / Reinvent
  ☆357Updated 2 months ago
• Discngine / fpocket
  fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scien…
  ☆367Updated 10 months ago
• pharmai / plip
  Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Adasme …
  ☆564Updated last month
• gnina / gnina
  A deep learning framework for molecular docking
  ☆746Updated 3 weeks ago
• maabuu / posebusters
  Plausibility checks for generated molecule poses.
  ☆307Updated 3 weeks ago
• pablo-arantes / making-it-rain
  Cloud-based molecular simulations for everyone
  ☆440Updated 2 weeks ago
• arneschneuing / DiffSBDD
  A Euclidean diffusion model for structure-based drug design.
  ☆438Updated last month
• zrqiao / NeuralPLexer
  NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model
  ☆303Updated last year
• openmm / pdbfixer
  PDBFixer fixes problems in PDB files
  ☆563Updated 4 months ago
• PatWalters / resources_2025
  Machine Learning in Drug Discovery Resources 2024
  ☆228Updated 3 months ago
• rdk / p2rank
  P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.
  ☆332Updated last month
• microsoft / AI2BMD
  AI-powered ab initio biomolecular dynamics simulation
  ☆532Updated 5 months ago
• 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.
  ☆269Updated 3 weeks ago
• t7morgen / misato-dataset
  ☆212Updated 10 months ago
• jrwnter / cddd
  Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…
  ☆239Updated 2 years ago
• jensengroup / propka
  PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.
  ☆314Updated last year
• rdkit / rdkit-tutorials
  Tutorials to learn how to work with the RDKit
  ☆292Updated 2 years ago
• datamol-io / datamol
  Molecular Processing Made Easy.
  ☆507Updated last year
• volkamerlab / teachopencadd
  TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data
  ☆895Updated 3 weeks ago
• AspirinCode / papers-for-molecular-design-using-DL
  List of Molecular and Material design using Generative AI and Deep Learning
  ☆839Updated this week
• rdkit / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆242Updated 2 months ago
• DrrDom / crem
  CReM: chemically reasonable mutations framework
  ☆236Updated last month
• amorehead / awesome-molecular-generation
  Awesome papers related to generative molecular modeling and design.
  ☆328Updated 2 weeks ago
• AngelRuizMoreno / Jupyter_Dock
  Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…
  ☆269Updated last year
• swansonk14 / admet_ai
  Training and prediction scripts for Chemprop models trained on ADMET datasets
  ☆195Updated 9 months ago
• BenevolentAI / guacamol
  Benchmarks for generative chemistry
  ☆467Updated last year
• ur-whitelab / exmol
  Explainer for black box models that predict molecule properties
  ☆333Updated 2 months ago
• luwei0917 / DynamicBind
  repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model
  ☆260Updated last year
• openmm / openmmforcefields
  CHARMM and AMBER forcefields for OpenMM (with small molecule support)
  ☆313Updated this week