Alternatives and similar repositories for MolData

Users that are interested in MolData are comparing it to the libraries listed below

• 5AGE-zhang / TocoDecoy
  ☆11Updated 3 years ago
• alexarnimueller / SMILES_generator
  Generative RNN for molecule de novo design
  ☆20Updated 4 years ago
• openkinome / kinodata
  Collection of scripts / notebooks to reliably select datasets
  ☆29Updated last year
• sirimullalab / KinasepKipred
  Model to predict kinase-ligand pKi values.
  ☆12Updated 2 years ago
• maxime-langevin / scaffold-constrained-generation
  ☆41Updated 5 years ago
• Laboratoire-de-Chemoinformatique / hyfactor
  Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".
  ☆18Updated 3 years ago
• pgniewko / solubility
  My (small) research project in solubility of drug-like molecules
  ☆18Updated 5 years ago
• capoe / libpqr
  Bias-controlled 3D generative framework for structure-based ligand design
  ☆17Updated 3 years ago
• PaccMann / paccmann_kinase_binding_residues
  Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…
  ☆37Updated 3 years ago
• yasminenahal / hitl-al-gomg
  Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…
  ☆15Updated 8 months ago
• Jnelen / DiffDockHPC
  DiffDock implementation that adds support for HPC execution using Slurm and Singularity
  ☆26Updated 8 months ago
• cadd-synthetic / GASA
  Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism
  ☆22Updated 2 years ago
• grisoniFr / de_novo_design_RNN
  Code for "De novo molecular design with chemical language models"
  ☆13Updated 4 years ago
• keiserlab / autofragdiff
  Autoregressive fragment-based diffusion for target-aware ligand design
  ☆32Updated last year
• rdkit / PREFER
  ☆29Updated 2 years ago
• michael1788 / hybridCLMs
  Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»
  ☆11Updated 3 years ago
• illidanlab / MolSearch
  Implementation of MolSearch paper
  ☆23Updated 2 years ago
• mahsasheikh / DrugGen
  DrugGen: Advancing Drug Discovery with Large Language Models and Reinforcement Learning Feedback
  ☆21Updated 7 months ago
• gregory-kyro / ChemSpaceAL
  ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation
  ☆16Updated 2 years ago
• ETHmodlab / molecular_design_with_beam_search
  ☆23Updated 4 years ago
• aivant / ShapeLinker
  ☆25Updated last month
• uibcdf / PyPharmer
  Python API for Pharmer
  ☆12Updated 6 years ago
• wenhao-gao / askcos_synthesizability
  ☆28Updated 3 years ago
• coleygroup / shepherd-score
  Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]
  ☆31Updated last week
• ncats / herg-ml
  ☆17Updated 3 years ago
• rxn4chemistry / disconnection_aware_retrosynthesis
  ☆31Updated 3 years ago
• MolecularAI / DockStreamCommunity
  ☆28Updated 2 years ago
• martin-sicho / genui
  The backend services of the GenUI framework. The backend provides the REST API used for molecular generation, QSAR modelling and chemical…
  ☆35Updated 10 months ago
• chembl / compound_target_pairs_dataset
  Automatic extraction of interacting compound-target pairs from ChEMBL.
  ☆21Updated 3 months ago
• XinhaoLi74 / MolPMoFiT
  ☆45Updated 3 years ago