Alternatives and similar repositories for RG-MPNN

Users that are interested in RG-MPNN are comparing it to the libraries listed below

• MolecularAI / Lib-INVENT-dataset
  ☆20Updated 2 years ago
• mathcom / COMA
  COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses
  ☆18Updated last year
• biomed-AI / DRlinker
  ☆24Updated 2 years ago
• micahwang / RELATION
  ☆17Updated 2 years ago
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆25Updated 2 weeks ago
• sekijima-lab / mermaid
  ☆13Updated 3 years ago
• pfnet-research / RJT-RL
  RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning
  ☆23Updated 2 years ago
• deep-scaffold / deep_scaffold
  ☆25Updated 5 years ago
• OdinZhang / SDEGen
  ☆22Updated last year
• mahendra-awale / medchem_moves
  ☆45Updated 4 years ago
• jkwang93 / ChemistGA
  ☆24Updated 2 years ago
• tblaschke / reinvent-memory
  Code for memory-assisted reinforcement learning
  ☆23Updated 4 years ago
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆24Updated last year
• MolecularAI / DockStreamCommunity
  ☆26Updated 2 years ago
• kimeguida / ProCare
  ProCare: A Point Cloud Registration Approach to Align Protein Cavities
  ☆29Updated 2 years ago
• LBC-LNBio / parKVFinder
  parKVFinder: thread-level parallel KVFinder
  ☆14Updated 3 weeks ago
• vtarasv / pocket-cfdm
  Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets
  ☆10Updated last year
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆43Updated 3 years ago
• kimeguida / POEM
  Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition
  ☆14Updated 2 years ago
• pfizer-opensource / transform-molecules
  ☆17Updated 2 years ago
• MatthewMasters / EDM-Dock
  ☆32Updated 2 years ago
• SeonghwanSeo / DeepDL
  Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)
  ☆19Updated last month
• UnixJunkie / dimorphite_dl
  Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/
  ☆18Updated 2 years ago
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆24Updated 7 months ago
• knu-lcbc / RetroTRAE
  Retrosynthetic prediction with Atom Environments
  ☆37Updated 2 years ago
• volkamerlab / kissim_app
  Kinome-wide structural pocket similarity
  ☆10Updated 2 years ago
• biomed-AI / DiffDec
  ☆34Updated 11 months ago
• chembl / compound_target_pairs_dataset
  Automatic extraction of interacting compound-target pairs from ChEMBL.
  ☆15Updated last year
• adalke / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆24Updated last year
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆39Updated last year