Alternatives and similar repositories for ChiENN

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

• MolecularAI / Lib-INVENT-dataset
  ☆22Updated 2 years ago
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…
  ☆85Updated last month
• biomed-AI / DRlinker
  ☆26Updated 3 years ago
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆29Updated last year
• MorganCThomas / SMILES-RNN
  Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation
  ☆67Updated 2 months ago
• nobiastx / diffusion-conformer
  Diffusion-based molecule conformer generation
  ☆45Updated last year
• mathcom / COMA
  COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses
  ☆18Updated 2 years ago
• knu-lcbc / RetroTRAE
  Retrosynthetic prediction with Atom Environments
  ☆38Updated 2 years ago
• qiangbo1222 / Uni-RXN-official
  ☆27Updated last year
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆85Updated last year
• ChloeKong / RG-MPNN
  ☆18Updated 3 years ago
• THGLab / SynLlama
  Code Space of SynLlama
  ☆42Updated last month
• oxpig / DEVELOP
  ☆56Updated last year
• knu-lcbc / MolForge
  ☆31Updated 2 years ago
• dptech-corp / Uni-FEP-Benchmarks
  Uni-FEP-Benchmarks is a benchmark dataset designed to systematically evaluate Uni-FEP.
  ☆49Updated 2 months ago
• MolecularAI / Lib-INVENT
  ☆64Updated 2 years ago
• MolecularAI / DockStreamCommunity
  ☆28Updated 2 years ago
• MarcMoesser / Protein-Ligand-Interaction-Graphs
  ☆39Updated 2 years ago
• OdinZhang / FragGen
  This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry
  ☆31Updated 10 months ago
• MolecularAI / aizynthtrain
  Tools to train synthesis prediction models
  ☆29Updated last year
• gomesgroup / simg
  Advancing Molecular Machine (Learned) Representations with Stereoelectronics-Infused Molecular Graphs
  ☆31Updated 5 months ago
• coleygroup / shepherd-score
  Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]
  ☆32Updated this week
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆82Updated 3 months ago
• mahendra-awale / medchem_moves
  ☆49Updated 5 years ago
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆33Updated 5 years ago
• micahwang / RELATION
  ☆17Updated 3 years ago
• NVlabs / f-RAG
  Official code repository for the paper Molecule Generation with Fragment Retrieval Augmentation (NeurIPS 2024)
  ☆25Updated 9 months ago
• JanoschMenke / metis
  Python-based GUI to collect Feedback of Chemist in Molecules
  ☆53Updated last year
• wujialu / MF-SuP-pKa
  Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”
  ☆20Updated 2 years ago
• UA-Libraries-Research-Data-Services / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆38Updated 2 years ago