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 2 years ago
• wjm41 / soapgp
  Molecular Property Prediction using GP with a SOAP kernel
  ☆21Updated 4 years ago
• Jonas-Verhellen / Bayesian-Illumination
  Bayesian Illumination is an accelerated generative model for optimization of small molecules.
  ☆14Updated 6 months ago
• SimonBoothroyd / smee
  Differentiably evaluate energies using SMIRNOFF force fields
  ☆16Updated last month
• 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
  ☆19Updated 5 months ago
• aspuru-guzik-group / assessing_mol_prediction_confidence
  https://arxiv.org/abs/2102.11439
  ☆20Updated 3 years ago
• PatWalters / metk
  Model Evaluation Toolkit
  ☆26Updated 5 years ago
• Ryan-Rhys / FlowMO
  Library for training Gaussian Processes on Molecules
  ☆36Updated 3 years ago
• ur-whitelab / maxent
  MaxEnt code for fitting simulation outcomes/statistical models to observations
  ☆16Updated 2 years ago
• coleygroup / QM-augmented_GNN
  ☆18Updated 2 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
  ☆21Updated 2 weeks ago
• czodrowskilab / 5minfame
  ☆35Updated last year
• MDAnalysis / MDAnalysisData
  Access to data for workshops and extended tests of MDAnalysis.
  ☆15Updated 4 months ago
• ghutchis / conformer-benchmark
  Data and scripts for comprehensive benchmark of conformer relative energies
  ☆23Updated 4 years ago
• schwallergroup / fsscore
  ☆17Updated 6 months ago
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆36Updated 9 months ago
• SimonBoothroyd / absolv
  Absolute solvation free energy calculations with OpenFF and OpenMM
  ☆21Updated last month
• josejimenezluna / xaibench_tf
  Supporting models and data to doi 10.1021/acs.jcim.1c01163
  ☆15Updated 2 years ago
• lukasturcani / vabene
  Make valid molecular graphs!
  ☆22Updated 10 months ago
• noegroup / bgmol
  Molecular mechanics systems and simulation data
  ☆15Updated 7 months ago
• markovmodel / ivampnets
  ☆24Updated last year
• rangsimanketkaew / compchem
  Computational Chemistry
  ☆22Updated 3 months ago
• choderalab / alchemy
  Alchemical tools for OpenMM
  ☆9Updated 3 years ago
• bowman-lab / enspara
  Modeling molecular ensembles with scalable data structures and parallel computing
  ☆34Updated last month
• Jonas-Verhellen / MolecularGraphPareto
  ☆13Updated last year
• PatWalters / yamc
  Yet another ML method comparison
  ☆17Updated 2 years ago
• aivant / ShapeLinker
  ☆22Updated 8 months ago
• KULL-Centre / BME
  Integrating Molecular Simulation and Experimental Data
  ☆22Updated 3 years ago
• ljmartin / dockop
  faster docking
  ☆19Updated 3 years ago