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
  ☆73Updated last year
• knu-lcbc / RetroTRAE
  Retrosynthetic prediction with Atom Environments
  ☆37Updated last year
• mayrf / pkasolver
  toolkit for prediction pKa values of small molecules via graph convolutional networks
  ☆56Updated 2 years ago
• SeonghwanSeo / DeepDL
  Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)
  ☆19Updated last year
• yydiao1025 / MacFrag
  ☆24Updated 2 years ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆76Updated last year
• MolecularAI / Lib-INVENT-dataset
  ☆19Updated 2 years ago
• luost26 / ChemProjector
  Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)
  ☆38Updated this week
• Chokyotager / NotYetAnotherNightshade
  Graph variational encoders for drug engineering and potentiation
  ☆29Updated last year
• mahendra-awale / medchem_moves
  ☆45Updated 4 years ago
• Shihang-Wang-58 / DeepSA
  A Deep-learning Driven Predictor of Compound Synthesis Accessibility
  ☆27Updated 3 months ago
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆24Updated last year
• zchwang / DeepRMSD-Vina_Optimization
  DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.
  ☆41Updated last year
• adalke / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆24Updated 11 months ago
• micahwang / RELATION
  ☆15Updated 2 years ago
• wzxxxx / Substructure-Mask-Explanation
  structure-based explanation methods
  ☆25Updated 11 months ago
• sun-heqi / MultiPPIMI
  A deep learning framework for predicting interactions between protein-protein interaction targets and modulators
  ☆15Updated last year
• Bayer-Group / xsmiles
  Visualize atom and non-atom attributions and SMILES strings
  ☆46Updated last year
• karanicolaslab / PROTAC_ternary
  ☆18Updated 2 years ago
• mathcom / COMA
  COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses
  ☆18Updated last year
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆48Updated this week
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆45Updated last year
• ziqi92 / Modof
  Molecule Optimization via Fragment-based Generative Models
  ☆42Updated last year
• PatWalters / TS
  Thompson Sampling
  ☆66Updated 3 months ago
• coleygroup / del_qsar
  ☆30Updated 2 years ago
• PatWalters / kmeans
  K-means clustering
  ☆22Updated 3 years ago
• kotori-y / pySmash
  Smash molecule and obtain significant fragments
  ☆17Updated 3 years ago
• keiradams / SQUID
  Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"
  ☆62Updated 3 months ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆74Updated 2 months ago