Alternatives and similar repositories for RxnFlow:

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

• sekijima-lab / DiffInt
  ☆16Updated 8 months ago
• litfsindt / LIT-SpaceDock
  ☆16Updated 9 months ago
• joewah / PheSAExamples
  ☆11Updated 9 months ago
• compsciencelab / PromptSMILES
  Scaffold decoration and fragment linking with chemical language models and RL
  ☆25Updated 3 weeks ago
• OdinZhang / FragGen
  This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry
  ☆24Updated 3 weeks ago
• Zhang-Runze / PackDock
  PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking
  ☆34Updated 6 months ago
• MolecularAI / Lib-INVENT-dataset
  ☆19Updated 2 years ago
• schwallergroup / augmented_memory
  Augmented Memory and Beam Enumeration implementation
  ☆24Updated 10 months ago
• VicFisher / DiffPhore
  Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping
  ☆29Updated 3 weeks ago
• iipharma / transpharmer-repo
  ☆30Updated 3 weeks ago
• mseok / PIGNet2
  ☆18Updated 2 months ago
• IDEA-XL / LigUnity
  Official implementation for paper: A foundation model for protein-ligand affinity prediction through Jointly optimizing virtual screening…
  ☆17Updated last month
• biomed-AI / DRlinker
  ☆24Updated 2 years ago
• drorlab / FRAME
  Fragment-based Molecular Expansion
  ☆20Updated last year
• Rose-STL-Lab / FS-CAP
  few-shot compound activity regression
  ☆13Updated 7 months ago
• MolecularAI / DockStreamCommunity
  ☆26Updated 2 years ago
• micahwang / RELATION
  ☆16Updated 2 years ago
• giaguaro / PROTACable
  PROTACable is an end-to-end in-silico design toolkit for novel PROTACs
  ☆28Updated 10 months ago
• Brian-hongyan / DeepCoSI
  DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.
  ☆12Updated last year
• zchwang / IGModel
  This is the first model that can simultaneously predict the RMSD of the ligand docking pose and the binding strength against the target.
  ☆18Updated 3 months ago
• keiserlab / autoparty
  ML-guided visual inspection for molecular docking
  ☆15Updated 2 months ago
• Hwoo-Kim / DeepBioisostere
  Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties
  ☆15Updated last month
• sekijima-lab / mermaid
  ☆13Updated 3 years ago
• WIMNZhao / AIR
  AI-augmented R-group exploration in medicinal chemistry
  ☆16Updated 6 months ago
• molecularmodelinglab / bigbind
  The BigBind protein-ligand binding dataset (and BayesBind benchmark)
  ☆17Updated 5 months ago
• zchwang / OnionNet-2
  OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.
  ☆16Updated last year
• i-TripleD / iScore
  Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…
  ☆13Updated 10 months ago
• biomed-AI / DiffDec
  ☆32Updated 9 months ago
• molML / traversing_chem_space
  ☆22Updated 8 months ago
• durrantlab / deepfrag
  DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…
  ☆24Updated last year