Alternatives and similar repositories for FraGAT

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

• knu-lcbc / RetroTRAE
  Retrosynthetic prediction with Atom Environments
  ☆37Updated 2 years ago
• Lleyton-Ariton / molecule-generation
  Molecular SMILE generation with recurrent neural networks
  ☆19Updated this week
• mathcom / COMA
  COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses
  ☆18Updated last year
• MolecularAI / Lib-INVENT-dataset
  ☆20Updated 2 years ago
• pnnl / solubility-prediction-paper
  ☆14Updated 3 years ago
• micahwang / RELATION
  ☆17Updated 2 years ago
• SeonghwanSeo / DeepDL
  Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)
  ☆19Updated 3 months ago
• MolecularAI / DockStreamCommunity
  ☆26Updated 2 years ago
• deep-scaffold / deep_scaffold
  ☆25Updated 5 years ago
• wujialu / MF-SuP-pKa
  Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”
  ☆20Updated 2 years ago
• HelloJocelynLu / EFGs
  A simple molecule fragmentation method.
  ☆36Updated last year
• conghaowang / GLDM
  ☆18Updated 6 months ago
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆49Updated 2 months ago
• rnepal2 / Solubility-Prediction-with-Graph-Neural-Networks
  GNN, GCN, Molecular Solubility, RDKit, Cheminformatics
  ☆44Updated last month
• Coughy1991 / Reaction_condition_recommendation
  Code for training machine learning model for reaction condition prediction
  ☆42Updated 5 years ago
• vfscalfani / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆36Updated last year
• mldlproject / 2021-iCYP-MFE
  Source code and data of the paper entitled "iCYP-MFE: Identifying Human Cytochrome P450 Inhibitors using Multi-task Learning and Molecula…
  ☆18Updated 2 years ago
• josejimenezluna / molgrad
  Supporting code for doi 10.1021/acs.jcim.0c01344
  ☆22Updated 2 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
• anny0316 / GEOM-CVAE
  ☆15Updated 3 years ago
• ChloeKong / RG-MPNN
  ☆18Updated 3 years ago
• yydiao1025 / MacFrag
  ☆27Updated 2 years ago
• DrugAI / ACNet
  ☆16Updated 3 years ago
• seokhokang / reaction_yield_nn
  Uncertainty-aware prediction of chemical reaction yields with graph neural networks
  ☆23Updated 8 months ago
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆29Updated last month
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆24Updated last year
• zinph / Cheminformatics
  All the handy little scripts for cheminformatics related projects
  ☆33Updated 2 years ago
• ziqi92 / Modof
  Molecule Optimization via Fragment-based Generative Models
  ☆42Updated 2 years ago
• tevang / tutorials
  Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.
  ☆34Updated 4 years ago
• Hyunseung-Kim / molGCT
  ☆26Updated last year