swansonk14 / chemfunc

Related projects: ⓘ

• keiserlab / autofragdiff
  ☆23Updated 3 months ago
• maxime-langevin / scaffold-constrained-generation
  ☆37Updated 3 years ago
• RMeli / gnina-torch
  🔥 PyTorch implementation of GNINA scoring function for molecular docking
  ☆56Updated last year
• rxn4chemistry / rxnaamapper
  Reaction SMILES-AA mapping via language modelling
  ☆29Updated last week
• aivant / ShapeLinker
  ☆21Updated 3 months ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆61Updated 8 months ago
• meyresearch / SILVR
  ☆33Updated 3 months ago
• zjujdj / IGN
  InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…
  ☆29Updated 3 years ago
• rxn4chemistry / disconnection_aware_retrosynthesis
  ☆28Updated last year
• SeonghwanSeo / PharmacoNet
  Official Github for "PharmacoNet: Accelerating Large-Scale Virtual Screening by Deep Pharmacophore Modeling" (NeurIPS 2023 Workshop)
  ☆41Updated 2 weeks ago
• suneelbvs / DiffDock
  Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"
  ☆24Updated last year
• Hyunseung-Kim / molGCT
  ☆24Updated 8 months ago
• oxpig / DEVELOP
  ☆55Updated 6 months ago
• MorganCThomas / SMILES-RNN
  Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation
  ☆33Updated 3 months ago
• HelloJocelynLu / EFGs
  A simple molecule fragmentation method.
  ☆29Updated 11 months ago
• keiradams / SQUID
  Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"
  ☆53Updated 7 months ago
• prokia / deepHops
  source code for deppHop
  ☆34Updated 2 years ago
• cieplinski-tobiasz / smina-docking-benchmark
  ☆66Updated 2 years ago
• MolecularAI / Lib-INVENT
  ☆55Updated last year
• wsjeon92 / morld
  ☆26Updated last year
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆21Updated last year
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆25Updated 3 weeks ago
• anton-bushuiev / PPIformer
  Learning to design protein-protein interactions with enhanced generalization (ICLR24)
  ☆43Updated last month
• Barabasi-Lab / AI-Bind
  Interpretable AI pipeline improving binding predictions for novel protein targets and ligands
  ☆36Updated 4 months ago
• MatthewMasters / EDM-Dock
  ☆32Updated last year
• NTU-MedAI / MolFrag
  Obtain and organize all feasible fragmentation of molecular methods
  ☆18Updated last year
• rdkit / PREFER
  ☆24Updated last year
• shuyana / DiffusionProteinLigand
  ☆75Updated 6 months ago
• wenhao-gao / askcos_synthesizability
  ☆27Updated last year
• fimrie / DeLinker
  ☆36Updated 3 years ago