Alternatives and similar repositories for Bayesian-Illumination

Users that are interested in Bayesian-Illumination are comparing it to the libraries listed below

• AustinT / mol_ga
  Simple, lightweight package for genetic algorithms on molecules
  ☆56Updated 10 months ago
• asapdiscovery / asapdiscovery
  Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium
  ☆43Updated last week
• osmoai / osmordred
  Mordred port in cpp
  ☆50Updated 7 months ago
• JacksonBurns / fastsolv
  fastsolv python package, website, and paper code
  ☆34Updated last month
• samplchallenges / SAMPL9
  ☆31Updated last year
• choderalab / espaloma-charge
  Standalone charge assignment from Espaloma framework.
  ☆40Updated last year
• choderalab / qmlify
  ☆44Updated 3 years ago
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 6 months ago
• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆35Updated last year
• OpenFreeEnergy / alchemiscale
  a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home
  ☆30Updated last week
• matteoferla / Python_SmallWorld_API
  An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)
  ☆42Updated last year
• mqcomplab / MultipleComparisons
  ☆37Updated 3 years ago
• mahendra-awale / medchem_moves
  ☆47Updated 4 years ago
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆39Updated 3 weeks ago
• noegroup / reform
  A simple implementation of replica exchange MD simulations for OpenMM.
  ☆23Updated 4 years ago
• mqcomplab / bblean
  BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries (up to h…
  ☆22Updated this week
• rowansci / egret-public
  ☆72Updated last week
• openforcefield / ccpbiosim-2023
  Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week
  ☆31Updated 2 years ago
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆42Updated last year
• molecularinformatics / Computational-ADME
  ☆95Updated last year
• biotite-dev / hydride
  Adding hydrogens to molecular models
  ☆48Updated this week
• paulrobustelli / Force-Fields
  Force Fields
  ☆65Updated 8 months ago
• coleygroup / sparrow
  ☆55Updated 2 months ago
• shirtsgroup / cg_openmm
  Tools to build coarse grained models and perform simulations with OpenMM
  ☆24Updated 2 years ago
• mqcomplab / MDANCE
  MDANCE is a flexible n-ary clustering package for all applications.
  ☆77Updated this week
• josejimenezluna / delfta
  Δ-QML for medicinal chemistry
  ☆102Updated 4 months ago
• alchemistry / alchemical-best-practices
  Best practice document for alchemical free energy calculations going to livecoms journal
  ☆76Updated last week
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆78Updated 5 months ago
• aspuru-guzik-group / dionysus
  For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital …
  ☆20Updated 2 years ago
• isayevlab / pKa-ANI
  Accurate prediction of protein pKa with representation learning
  ☆43Updated 7 months ago