Alternatives and similar repositories for reinvent-gdb13

Users that are interested in reinvent-gdb13 are comparing it to the libraries listed below

• wenhao-gao / askcos_synthesizability
  ☆28Updated 2 years ago
• cieplinski-tobiasz / smina-docking-benchmark
  ☆74Updated 2 years ago
• chennnnnyize-zz / Generative-Molecules
  ☆31Updated 7 years ago
• jrwnter / mso
  Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…
  ☆79Updated 4 years ago
• undeadpixel / reinvent-scaffold-decorator
  A SMILES-based encoder-decoder architecture for molecular scaffold decoration
  ☆81Updated 5 years ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆33Updated last year
• stan-his / DeepFMPO
  Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"
  ☆70Updated 4 years ago
• maxime-langevin / scaffold-constrained-generation
  ☆38Updated 4 years ago
• nyu-dl / dl4chem-geometry
  ☆63Updated 6 years ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆89Updated 2 years ago
• moyiming1 / Retrosynthesis-pathway-ranking
  ☆21Updated 4 years ago
• john-bradshaw / molecule-chef
  Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)
  ☆79Updated 2 years ago
• jrwnter / gruenifai
  Implementation grünif.ai: Interactive multi-parameter optimization of molecules in a continuous vector space
  ☆29Updated 2 years ago
• ml-jku / lsc
  Large-scale comparison of machine learning methods for drug target prediction on ChEMBL
  ☆35Updated 4 years ago
• ETHmodlab / BIMODAL
  Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).
  ☆51Updated 5 years ago
• DS3Lab / RosENet
  ☆37Updated 4 years ago
• sirimullalab / DLSCORE
  DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity
  ☆48Updated 2 years ago
• connorcoley / retrotemp
  Retrosynthesis by template prediction (a la Segler and Waller)
  ☆30Updated 6 years ago
• CanisW / TF3P
  Three-dimensional force fields fingerprints
  ☆28Updated 3 years ago
• alexarnimueller / SMILES_generator
  Generative RNN for molecule de novo design
  ☆18Updated 3 years ago
• Shen-Lab / gcWGAN
  Guided Conditional Wasserstein GAN for De Novo Protein Design
  ☆37Updated 4 years ago
• iwatobipen / py4chemoinformatics
  Python for chemoinformatics
  ☆51Updated 6 years ago
• fimrie / DeLinker
  ☆38Updated 4 years ago
• Coughy1991 / Reaction_condition_recommendation
  Code for training machine learning model for reaction condition prediction
  ☆45Updated 5 years ago
• mahendra-awale / medchem_moves
  ☆46Updated 4 years ago
• lhirschfeld / ChempropUncertaintyQuantification
  Message Passing Neural Networks for Molecule Property Prediction
  ☆24Updated 5 years ago
• john-bradshaw / synthesis-dags
  Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"
  ☆47Updated last year
• reymond-group / mhfp
  Molecular MHFP fingerprints for cheminformatics applications
  ☆89Updated 2 years ago
• connorcoley / conv_qsar_fast
  ☆49Updated 7 years ago
• cbouy / ProLIF
  Protein-Ligand Interaction Fingerprints
  ☆20Updated 4 years ago