Alternatives and similar repositories for SMILES-RNN

Users that are interested in SMILES-RNN are comparing it to the libraries listed below

• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…
  ☆77Updated 2 weeks ago
• DrugBud-Suite / CADD_Vault
  ☆54Updated 6 months ago
• SeonghwanSeo / PharmacoNet
  Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)
  ☆76Updated 2 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…
  ☆26Updated 2 months ago
• oxpig / MolSnapper
  ☆51Updated 4 months ago
• ACE-KAIST / DeepICL
  Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)
  ☆63Updated last year
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆45Updated 2 years ago
• VicFisher / DiffPhore
  Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping
  ☆40Updated 3 months ago
• THGLab / HiQBind
  Workflow to clean up and fix structural problems in protein-ligand binding datasets
  ☆54Updated 4 months ago
• iipharma / transpharmer-repo
  ☆39Updated 5 months ago
• Brian-hongyan / 3D-MCTS
  3D-MCTS: A general structure-based molecule generation method with MCTS.
  ☆44Updated last year
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 6 months ago
• PatWalters / TS
  Thompson Sampling
  ☆75Updated 4 months ago
• oxpig / DEVELOP
  ☆55Updated last year
• juanniwu / t-SMILES
  ☆35Updated 5 months ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆82Updated 8 months ago
• knu-lcbc / RetroTRAE
  Retrosynthetic prediction with Atom Environments
  ☆37Updated 2 years ago
• micahwang / RELATION
  ☆17Updated 2 years ago
• plainerman / DiffDock-Pocket
  Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility
  ☆32Updated last year
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆31Updated 4 years ago
• 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…
  ☆57Updated 5 months ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆86Updated last year
• BioinfoMachineLearning / GCDM-SBDD
  A geometry-complete diffusion generative model (GCDM) for structure-based drug design (Nature CommsChem)
  ☆19Updated 10 months ago
• JanoschMenke / metis
  Python-based GUI to collect Feedback of Chemist in Molecules
  ☆52Updated 11 months ago
• keiradams / SQUID
  Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"
  ☆66Updated 9 months ago
• brueckna2020 / MDFit
  Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics
  ☆19Updated last year
• mseok / PIGNet2
  Official implementation of "PIGNet2: a versatile deep learning-based proteinligand interaction prediction model for binding affinity scor…
  ☆21Updated last month
• rinikerlab / overlapping_assays
  Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".
  ☆40Updated last year
• yydiao1025 / MacFrag
  ☆27Updated 2 years ago