Lleyton-Ariton / molecule-generation

Related projects ⓘ

Alternatives and complementary repositories for molecule-generation

• MolecularAI / Lib-INVENT-dataset
  ☆18Updated last year
• MolecularAI / DockStreamCommunity
  ☆26Updated last year
• micahwang / RELATION
  ☆15Updated last year
• vfscalfani / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆31Updated 10 months ago
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆21Updated last year
• anny0316 / GEOM-CVAE
  ☆14Updated 3 years ago
• jkwang93 / ChemistGA
  ☆24Updated 2 years ago
• mindrank-ai / PharmaBench
  ☆24Updated 7 months ago
• jRicciL / ML-ensemble-docking
  Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning
  ☆22Updated 2 years ago
• biomed-AI / DRlinker
  ☆21Updated 2 years ago
• duaibeom-zz / MolFinder
  ☆17Updated 3 years ago
• Laboratoire-de-Chemoinformatique / Reaction_Data_Cleaning
  Chemical reaction data cleaning
  ☆30Updated 2 years ago
• Coughy1991 / Reaction_condition_recommendation
  Code for training machine learning model for reaction condition prediction
  ☆37Updated 4 years ago
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆26Updated 3 weeks ago
• pfizer-opensource / transform-molecules
  ☆16Updated last year
• adalke / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆24Updated 6 months ago
• croningp / JTNN-VAE
  Junction-tree variational auto-encoder for Python 3 (https://arxiv.org/abs/1802.04364)
  ☆9Updated 3 years ago
• deep-scaffold / deep_scaffold
  ☆25Updated 4 years ago
• ChloeKong / RG-MPNN
  ☆18Updated 2 years ago
• MorganCThomas / SMILES-RNN
  Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation
  ☆38Updated this week
• yydiao1025 / MacFrag
  ☆18Updated last year
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆43Updated 2 years ago
• mathcom / COMA
  COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses
  ☆18Updated last year
• tevang / tutorials
  Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.
  ☆33Updated 3 years ago
• yanfeiguan / reactivity_predictions_substitution
  Platforms to predict reactivity for substitution reactions.
  ☆17Updated 3 years ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆40Updated 3 years ago
• ninglab / Modof
  The implementation of Modof for Molecule Optimization
  ☆27Updated last year
• oxpig / DEVELOP
  ☆56Updated 7 months ago
• YuYaoYang2333 / SyntaLinker
  Automatic Fragment Linking with Deep Conditional Transformer Neural Networks
  ☆52Updated 2 years ago
• HaotianZhangAI4Science / SDEGen
  ☆21Updated last year