Alternatives and similar repositories for molucinate

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

• PattanaikL / chiral_gnn
  ☆21Updated 3 years ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆34Updated last year
• blackmints / InteractionNet
  ☆12Updated 5 years ago
• kimeguida / ProCare
  ProCare: A Point Cloud Registration Approach to Align Protein Cavities
  ☆30Updated 2 years ago
• LindeSchoenmaker / SMILES-corrector
  ☆28Updated last year
• wjm41 / soapgp
  Molecular Property Prediction using GP with a SOAP kernel
  ☆21Updated 4 years ago
• fimrie / DEVELOP
  ☆14Updated 3 years ago
• Jonas-Verhellen / MolecularGraphPareto
  ☆16Updated last year
• itakigawa / pyg_chemprop
  A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.
  ☆23Updated 3 years ago
• jscant / PointVS
  SE(3)-equivariant point cloud networks for virtual screening
  ☆22Updated 2 years ago
• zielesny / ErtlFunctionalGroupsFinder
  ErtlFunctionalGroupsFinder for CDK
  ☆18Updated last year
• MolecularAI / reinvent-hitl
  Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".
  ☆22Updated 2 years ago
• noegroup / flowm
  Flow-matching for coarse graining of miniproteins.
  ☆19Updated 2 years ago
• wwang2 / CoarseGrainingVAE
  Geometric super-resolution for molecular geometries
  ☆41Updated 3 years ago
• aivant / ShapeLinker
  ☆23Updated last year
• keiserlab / e3fp-paper
  3D molecular fingerprints (E3FP) paper repo
  ☆15Updated 4 years ago
• gnina / SolTranNet
  Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility
  ☆39Updated 4 years ago
• volkamerlab / plipify
  ☆18Updated 2 years ago
• wenhao-gao / askcos_synthesizability
  ☆28Updated 2 years ago
• accsc / GAsol
  Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets
  ☆11Updated 7 years ago
• CCBatIIT / AlGDock
  Molecular docking with Alchemical Interaction Grids
  ☆29Updated 3 weeks ago
• cieplinski-tobiasz / smina-docking-benchmark
  ☆75Updated 3 years ago
• YinanHuang / 3DLinker
  An E(3) Equivariant Variational Autoencoder for Molecular Linker Design
  ☆48Updated 2 years ago
• bigchem / retrosynthesis
  Applying deep neural networks for retrosynthesis tasks
  ☆37Updated 5 years ago
• Hyunseung-Kim / molGCT
  ☆26Updated last year
• RedesignScience / AlphaSpace2
  Protein surface topographical mapping tool
  ☆28Updated 2 years ago
• oxpig / CoPriNet
  Deep learning for compound price prediction
  ☆19Updated last year
• gnina / scripts
  ☆26Updated last year
• fate1997 / FFiNet
  Force field-inspired molecular representation learning model
  ☆21Updated 2 years ago
• seokhokang / graphvae_compress
  Compressed Graph Representation for Scalable Molecular Graph Generation
  ☆11Updated 5 years ago