Alternatives and similar repositories for ChiENN

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

• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…
  ☆76Updated 3 weeks ago
• qiangbo1222 / Uni-RXN-official
  ☆28Updated last year
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆25Updated 9 months ago
• nobiastx / diffusion-conformer
  Diffusion-based molecule conformer generation
  ☆41Updated last year
• mathcom / COMA
  COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses
  ☆18Updated last year
• snu-lcbc / atom-in-SMILES
  Atom-in-SMILES tokenizer for SMILES strings.
  ☆37Updated last year
• molML / traversing_chem_space
  ☆25Updated 11 months ago
• gomesgroup / simg
  Advancing Molecular Machine (Learned) Representations with Stereoelectronics-Infused Molecular Graphs
  ☆28Updated 5 months ago
• knu-lcbc / RetroTRAE
  Retrosynthetic prediction with Atom Environments
  ☆37Updated 2 years ago
• ChloeKong / RG-MPNN
  ☆18Updated 3 years ago
• VicFisher / DiffPhore
  Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping
  ☆35Updated last month
• pfizer-opensource / transform-molecules
  ☆17Updated 2 years ago
• MolecularAI / Lib-INVENT-dataset
  ☆20Updated 2 years ago
• knu-lcbc / MolForge
  ☆24Updated 2 years ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆65Updated 4 months ago
• toshikiochiai / NPVAE
  ☆24Updated last year
• THGLab / SynLlama
  Code Space of SynLlama
  ☆21Updated 2 months ago
• juanniwu / t-SMILES
  ☆34Updated 4 months ago
• luoyunan / KDBNet
  Kinase–drug binding prediction with calibrated uncertainty quantification
  ☆23Updated last year
• OdinZhang / FragGen
  This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry
  ☆26Updated 4 months ago
• MolecularAI / DockStreamCommunity
  ☆26Updated 2 years ago
• biomed-AI / DRlinker
  ☆25Updated 2 years ago
• aivant / ShapeLinker
  ☆23Updated last year
• guanjq / LinkerNet
  The official implementation of LinkerNet: Fragment Poses and Linker Co-Design with 3D Equivariant Diffusion (NeurIPS 2023 Spotlight)
  ☆12Updated last year
• oxpig / MolSnapper
  ☆50Updated 3 months ago
• luost26 / ChemProjector
  Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)
  ☆43Updated this week
• MolecularAI / aizynthtrain
  Tools to train synthesis prediction models
  ☆27Updated last year
• micahwang / RELATION
  ☆17Updated 2 years ago
• MarcMoesser / Protein-Ligand-Interaction-Graphs
  ☆40Updated 2 years ago
• yydiao1025 / MacFrag
  ☆27Updated 2 years ago