Alternatives and similar repositories for Machine-learning-meets-pKa

Users that are interested in Machine-learning-meets-pKa are comparing it to the libraries listed below

• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆81Updated 7 months ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆82Updated last year
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆65Updated last month
• PatWalters / TS
  Thompson Sampling
  ☆74Updated 3 months ago
• mayrf / pkasolver
  toolkit for prediction pKa values of small molecules via graph convolutional networks
  ☆63Updated 2 years ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆79Updated 2 years ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆45Updated 2 years ago
• durrantlab / dimorphite_dl
  Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range
  ☆41Updated last week
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆66Updated 4 months ago
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆52Updated 4 years ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆72Updated 5 months ago
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆90Updated 4 months ago
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• RPirie96 / RGMolSA
  ☆34Updated last year
• molecularinformatics / roshambo
  ☆84Updated last year
• PatWalters / workshop
  ☆64Updated 4 years ago
• 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
• DrrDom / rdkit-scripts
  rdkit scripts making life easier
  ☆70Updated 4 months ago
• Merck / matcher
  Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…
  ☆61Updated last year
• bigginlab / ABFE_workflow
  This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.
  ☆50Updated 4 months ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆54Updated 3 years ago
• osmoai / osmordred
  Mordred port in cpp
  ☆50Updated 5 months ago
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆61Updated 2 years ago
• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆35Updated last year
• mahendra-awale / medchem_moves
  ☆46Updated 4 years ago
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆87Updated 3 years ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆89Updated 2 years ago
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 5 months ago
• wolberlab / pyrod
  PyRod - Tracing water molecules in molecular dynamics simulations
  ☆47Updated 4 years ago
• DrrDom / pmapper
  3D pharmacophore signatures and fingerprints
  ☆107Updated 3 months ago