Alternatives and similar repositories for drug-gym

Users that are interested in drug-gym are comparing it to the libraries listed below

• choderalab / pinot
  Probabilistic Inference for NOvel Therapeutics
  ☆15Updated 3 years ago
• asapdiscovery / asap-polaris-blind-challenge-examples
  ☆13Updated last month
• wjm41 / soapgp
  Molecular Property Prediction using GP with a SOAP kernel
  ☆21Updated 4 years ago
• SimonBoothroyd / smee
  Differentiably evaluate energies using SMIRNOFF force fields
  ☆16Updated 5 months ago
• tiwarylab / DynamicsAE
  A deep learning-based framework to uniquely identify an uncorrelated, isometric and meaningful latent representation.
  ☆17Updated last year
• MobleyLab / chemper
  Repository for Chemical Perception Sampling Tools
  ☆20Updated 9 months ago
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆41Updated last year
• choderalab / qmlify
  ☆43Updated 3 years ago
• coleygroup / QM-augmented_GNN
  ☆19Updated 2 years ago
• schwallergroup / fsscore
  ☆18Updated 10 months ago
• aspuru-guzik-group / assessing_mol_prediction_confidence
  https://arxiv.org/abs/2102.11439
  ☆20Updated 4 years ago
• rinikerlab / Ensembler
  Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…
  ☆53Updated last year
• samplchallenges / SAMPL9
  ☆29Updated last year
• PatWalters / metk
  Model Evaluation Toolkit
  ☆27Updated 6 years ago
• lukasturcani / vabene
  Make valid molecular graphs!
  ☆22Updated last year
• aivant / ShapeLinker
  ☆23Updated last year
• volkamerlab / plipify
  ☆16Updated 2 years ago
• Jonas-Verhellen / Bayesian-Illumination
  Bayesian Illumination is an accelerated generative model for optimization of small molecules.
  ☆17Updated last month
• PatWalters / yamc
  Yet another ML method comparison
  ☆16Updated 2 years ago
• ghutchis / conformer-benchmark
  Data and scripts for comprehensive benchmark of conformer relative energies
  ☆25Updated 4 years ago
• davkovacs / MTExplainer
  This is an updated version of the MolecularTransformer of Schwaller et. al.
  ☆13Updated 3 years ago
• choderalab / neutromeratio
  Tautomer ratios in solution
  ☆25Updated 3 years ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• julie-forman-kay-lab / IDPConformerGenerator
  Build conformational representations of Intrinsically Disordered Proteins and Regions by a guided sampling of the protein torsion space
  ☆23Updated 2 months ago
• insilichem / gaudi
  GaudiMM: A modular optimization platform for molecular design
  ☆32Updated last year
• ljmartin / dockop
  faster docking
  ☆19Updated 4 years ago
• rangsimanketkaew / compchem
  Computational Chemistry
  ☆22Updated 7 months ago
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆39Updated last month
• matteoferla / Fragment-hit-follow-up-chemistry
  A collection of notebooks and scripts for the prediction of follow-up compounds in
  ☆11Updated 5 months ago
• yuxuanzhuang / ggmolvis
  Molecular visualization for MDAnalysis with MolecularNodes in Blender
  ☆16Updated 2 months ago