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

• PatWalters / TS
  Thompson Sampling
  ☆66Updated 3 months ago
• durrantlab / dimorphite_dl
  Dimorphite-DL adds hydrogen atoms to molecular representations, as appropriate for a user-specified pH range. It is a fast, accurate, acc…
  ☆29Updated last year
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆61Updated 2 weeks ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆76Updated last year
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆41Updated 6 months ago
• 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.
  ☆48Updated 2 weeks ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆75Updated last year
• DrugBud-Suite / CADD_Vault
  ☆46Updated 3 weeks ago
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆45Updated last year
• mayrf / pkasolver
  toolkit for prediction pKa values of small molecules via graph convolutional networks
  ☆57Updated 2 years ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆54Updated 2 years ago
• molecularinformatics / roshambo
  ☆76Updated 7 months ago
• Gervasiolab / OpenBPMD
  ☆57Updated last year
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆76Updated 3 months ago
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆65Updated 2 months ago
• rdkit / UGM_2023
  Materials from the 2023 RDKit UGM
  ☆34Updated last year
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆65Updated 3 weeks ago
• Merck / matcher
  Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…
  ☆59Updated last year
• RPirie96 / RGMolSA
  ☆34Updated last year
• molecularinformatics / Computational-ADME
  ☆84Updated last year
• mahendra-awale / medchem_moves
  ☆45Updated 4 years ago
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆40Updated last year
• ghiander / novana
  Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆51Updated last month
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆86Updated 2 weeks ago
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆31Updated 4 years ago
• delemottelab / InfleCS-free-energy-clustering-tutorial
  Python tutorial for estimating and clustering free energy landscapes with InfleCS.
  ☆28Updated 2 years ago
• huichenggong / Learning-Computation-with-Chenggong
  ☆39Updated 8 months ago
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆51Updated last year
• coleygroup / sparrow
  ☆49Updated last month