Alternatives and similar repositories for MF-SuP-pKa

Users that are interested in MF-SuP-pKa are comparing it to the libraries listed below

• czodrowskilab / Machine-learning-meets-pKa
  ☆76Updated 2 years ago
• knu-lcbc / RetroTRAE
  Retrosynthetic prediction with Atom Environments
  ☆37Updated 2 years ago
• 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
• mahendra-awale / medchem_moves
  ☆46Updated 4 years ago
• mayrf / pkasolver
  toolkit for prediction pKa values of small molecules via graph convolutional networks
  ☆64Updated 2 years ago
• Bayer-Group / xsmiles
  Visualize atom and non-atom attributions and SMILES strings
  ☆48Updated 2 years 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
• yydiao1025 / MacFrag
  ☆27Updated 2 years ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆65Updated 4 months ago
• MarcMoesser / Protein-Ligand-Interaction-Graphs
  ☆40Updated 2 years ago
• maplightrx / MapLight-TDC
  ☆19Updated last year
• adalke / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆24Updated last year
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆70Updated 4 months ago
• Shihang-Wang-58 / DeepSA
  A Deep-learning Driven Predictor of Compound Synthesis Accessibility
  ☆31Updated 2 months ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆45Updated 2 years ago
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆85Updated 3 years ago
• molecularinformatics / Computational-ADME
  ☆90Updated last year
• cimm-kzn / 3D-MIL-QSAR
  Ligand bioactivity prediction
  ☆58Updated last year
• ziqi92 / Modof
  Molecule Optimization via Fragment-based Generative Models
  ☆42Updated 2 years ago
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆31Updated 4 years ago
• MolecularAI / aizynthtrain
  Tools to train synthesis prediction models
  ☆27Updated last year
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆24Updated last year
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 5 months ago
• SeonghwanSeo / DeepDL
  Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)
  ☆19Updated 3 months ago
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…
  ☆76Updated 3 weeks ago
• iwatobipen / py4chemoinformatics
  Python for chemoinformatics
  ☆51Updated 6 years ago
• dptech-corp / Uni-FEP-Benchmarks
  Uni-FEP-Benchmarks is a benchmark dataset designed to systematically evaluate Uni-FEP.
  ☆35Updated last week
• keiradams / SQUID
  Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"
  ☆65Updated 8 months ago