Alternatives and similar repositories for desp

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

• coleygroup / shepherd-score
  Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]
  ☆27Updated last week
• SigmaGenX / TamGen
  ☆38Updated 2 months ago
• MolecularAI / Lib-INVENT-dataset
  ☆20Updated 2 years ago
• rareylab / InteractionDrawer
  InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.
  ☆22Updated last year
• molML / traversing_chem_space
  ☆25Updated last year
• THGLab / SynLlama
  Code Space of SynLlama
  ☆22Updated 2 months ago
• healx / lig3dlens
  ☆55Updated this week
• iipharma / transpharmer-repo
  ☆37Updated 5 months ago
• MarieOestreich / DrugDiff
  ☆42Updated 5 months ago
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆34Updated last year
• oxpig / MolSnapper
  ☆50Updated 3 months ago
• czodrowskilab / VSFlow
  ☆93Updated 6 months ago
• ci-lab-cz / easydock
  Fully automated docking pipeline (can be run in distributed environments)
  ☆47Updated last week
• Jnelen / DiffDockHPC
  DiffDock implementation that adds support for HPC execution using Slurm and Singularity
  ☆26Updated 3 months ago
• biomed-AI / DiffDec
  ☆37Updated last year
• ashipiling / GPT_3DSMILES
  ☆30Updated this week
• MorganCThomas / SMILES-RNN
  Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation
  ☆61Updated 5 months ago
• fimrie / DeLinker
  ☆38Updated 4 years ago
• viko-3 / TargetGAN
  ☆28Updated 2 years ago
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆27Updated 10 months ago
• VicFisher / DiffPhore
  Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping
  ☆38Updated 2 months ago
• kimeguida / ProCare
  ProCare: A Point Cloud Registration Approach to Align Protein Cavities
  ☆30Updated 2 years ago
• NiBoyang / AutoDock-SS
  Use AutoDock for Ligand-based Virtual Screening
  ☆22Updated last year
• molecularmodelinglab / plantain
  Fast and accurate molecular docking with an AI pose scoring function
  ☆41Updated last year
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆69Updated this week
• JanoschMenke / metis
  Python-based GUI to collect Feedback of Chemist in Molecules
  ☆52Updated 10 months ago
• MolecularAI / DockStreamCommunity
  ☆26Updated 2 years ago
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆39Updated last year
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…
  ☆77Updated last month
• pritampanda15 / PandaMap
  Ligand-Protein Interaction Mapping
  ☆60Updated 3 months ago