Alternatives and similar repositories for ReactionT5

Users that are interested in ReactionT5 are comparing it to the libraries listed below

• MolecularAI / Lib-INVENT
  ☆64Updated 2 years ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆92Updated 2 years ago
• DrugBud-Suite / CADD_Vault
  ☆63Updated 10 months ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆82Updated 3 months ago
• SeonghwanSeo / PharmacoNet
  Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)
  ☆85Updated 6 months ago
• OBrink / DECIMER.ai
  This repository contains the code for https://decimer.ai
  ☆56Updated 2 years ago
• knu-lcbc / RetroTRAE
  Retrosynthetic prediction with Atom Environments
  ☆38Updated 2 years ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆77Updated 2 years ago
• yydiao1025 / MacFrag
  ☆29Updated 2 years ago
• durrantlab / deepfrag
  DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…
  ☆29Updated 7 months ago
• ACE-KAIST / DeepICL
  Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)
  ☆65Updated last year
• molecularinformatics / Computational-ADME
  ☆100Updated last year
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆85Updated last year
• qiangbo1222 / Uni-RXN-official
  ☆27Updated last year
• quantaosun / Dock-MD-FEP
  Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…
  ☆59Updated 9 months ago
• DrrDom / pmapper
  3D pharmacophore signatures and fingerprints
  ☆111Updated 8 months ago
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 10 months ago
• CSUBioGroup / PGMG
  The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.
  ☆68Updated 2 years ago
• PatWalters / TS
  Thompson Sampling
  ☆78Updated 8 months ago
• ETHmodlab / lsfml
  Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning
  ☆19Updated 2 years ago
• MolecularAI / DockStream
  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
  ☆129Updated 2 years ago
• oxpig / DEVELOP
  ☆56Updated last year
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆48Updated 2 years ago
• durrantlab / gypsum_dl
  Open-source tool to generate 3D-ready small molecules for virtual screening
  ☆79Updated 2 months ago
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…
  ☆85Updated last month
• Shihang-Wang-58 / DeepSA
  A Deep-learning Driven Predictor of Compound Synthesis Accessibility
  ☆39Updated 7 months ago
• molecularinformatics / roshambo
  ☆92Updated last year
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆33Updated 5 years ago
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆52Updated 2 weeks ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆92Updated 9 months ago