Alternatives and similar repositories for ChatChemTS:

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

• MolecularAI / reinvent-hitl
  Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".
  ☆23Updated 2 years ago
• toshikiochiai / NPVAE
  ☆19Updated last year
• CQ-zhang-2016 / Rag2Mol
  Structure-based drug design based on Retrieval Augmented Generation
  ☆16Updated 6 months ago
• gscalia / chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆11Updated 5 years ago
• keiserlab / autoparty
  ML-guided visual inspection for molecular docking
  ☆15Updated last week
• LindeSchoenmaker / SMILES-corrector
  ☆26Updated last year
• coleygroup / shepherd-score
  Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]
  ☆21Updated 2 months ago
• rdkit / PREFER
  ☆28Updated last year
• molecularmodelinglab / bigbind
  The BigBind protein-ligand binding dataset (and BayesBind benchmark)
  ☆17Updated 5 months ago
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆24Updated last year
• compsciencelab / PromptSMILES
  Scaffold decoration and fragment linking with chemical language models and RL
  ☆25Updated last month
• molML / traversing_chem_space
  ☆22Updated 8 months ago
• chuiyang / atom-based_uncertainty_model
  ☆11Updated 6 months ago
• joewah / PheSAExamples
  ☆11Updated 9 months ago
• ohuelab / QEPPI
  Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions
  ☆18Updated last year
• Jonas-Verhellen / MolecularGraphPareto
  ☆13Updated last year
• ycu-iil / DyRAMO
  DyRAMO: Dynamic Reliability Adjustment for Multi-objective Optimization
  ☆9Updated last month
• samplchallenges / SAMPL9
  ☆29Updated last year
• MolecularAI / exahustive_search_mol2mol
  ☆11Updated 6 months ago
• aivant / ShapeLinker
  ☆23Updated 11 months ago
• hnlab / BindingNet
  ☆24Updated 9 months ago
• nobiastx / diffusion-conformer
  Diffusion-based molecule conformer generation
  ☆39Updated last year
• sekijima-lab / mermaid
  ☆13Updated 3 years ago
• vsomnath / flexdock
  Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)
  ☆27Updated this week
• cbi-society / cheminfotutorial1023
  material for cheminfo tutorial
  ☆11Updated last year
• pgniewko / solubility
  My (small) research project in solubility of drug-like molecules
  ☆18Updated 4 years ago
• Genentech / ringer
  RINGER: Rapid Conformer Generation for Macrocycles with Sequence-Conditioned Internal Coordinate Diffusion
  ☆16Updated 8 months ago
• sekijima-lab / TRACER
  ☆14Updated 3 weeks ago
• rareylab / InteractionDrawer
  InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.
  ☆20Updated last year
• keiserlab / autofragdiff
  Autoregressive fragment-based diffusion for target-aware ligand design
  ☆28Updated 11 months ago