Alternatives and similar repositories for de_novo_design_RNN

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

• suneelbvs / DiffDock
  Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"
  ☆26Updated 2 years ago
• coleygroup / shepherd-score
  Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]
  ☆22Updated this week
• uibcdf / PyPharmer
  Python API for Pharmer
  ☆12Updated 5 years ago
• Carlssonlab / conformalpredictor
  Machine learning accelerated docking screens
  ☆53Updated 4 months ago
• alexarnimueller / SMILES_generator
  Generative RNN for molecule de novo design
  ☆18Updated 3 years ago
• michael1788 / hybridCLMs
  Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»
  ☆11Updated 3 years ago
• jRicciL / ML-ensemble-docking
  Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning
  ☆23Updated 3 years ago
• ohuelab / QEPPI
  Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions
  ☆18Updated last year
• ninglab / DiffSMol
  ☆25Updated 2 weeks ago
• Laboratoire-de-Chemoinformatique / hyfactor
  Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".
  ☆18Updated 2 years ago
• biomed-AI / DRlinker
  ☆24Updated 2 years ago
• fimrie / DeLinker
  ☆38Updated 4 years ago
• MolecularAI / DockStreamCommunity
  ☆26Updated 2 years ago
• SeonghwanSeo / BBAR
  Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)
  ☆33Updated 2 months ago
• openkinome / kinodata
  Collection of scripts / notebooks to reliably select datasets
  ☆28Updated last year
• rinikerlab / molecular_time_series
  Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9
  ☆20Updated last year
• totient-bio / gatnn-vs
  Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning
  ☆21Updated 4 years ago
• Lleyton-Ariton / molecule-generation
  Molecular SMILE generation with recurrent neural networks
  ☆19Updated 10 months ago
• aivant / ShapeLinker
  ☆23Updated last year
• rareylab / InteractionDrawer
  InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.
  ☆22Updated last year
• m-mokaya / RIOP
  ☆17Updated 2 years ago
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆33Updated last year
• bigginlab / WaterDock-2.0
  WaterDock-2.0 implementation with Akshay Sridhar
  ☆15Updated last year
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆25Updated 2 weeks ago
• yasminenahal / hitl-al-gomg
  Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…
  ☆14Updated last month
• RekerLab / DeepDelta
  DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…
  ☆47Updated last year
• oxpig / MolSnapper
  ☆45Updated 3 weeks ago
• ETHmodlab / molecular_design_with_beam_search
  ☆23Updated 3 years ago
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆39Updated last year
• schwallergroup / augmented_memory
  Augmented Memory and Beam Enumeration implementation
  ☆24Updated 11 months ago