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Commits on Aug 6, 2026
- Remove CASF benchmark code moved to casf-benchmark repo.
  MenuaB
  committed
  3d31c08
Commits on Jul 18, 2026
- Add design notes for CASF SMILES conformer generation pipeline.
  MenuaB
  committed
  842b6cb
- Add bioactive conformer benchmark analysis notes.
  MenuaB
  committed
  92fd0e6
- Update geometric reports to use weka data paths.
  MenuaB
  committed
  8264660
- Add tests for CASF conformer benchmark pipeline.
  MenuaB
  committed
  5c8e24c
- Add local parallel launcher for CASF conformer generation.
  MenuaB
  committed
  59235db
- Add Slurm scripts for CASF conformer generation and analysis.
  MenuaB
  committed
  03a27ca
- Add CASF geometric analysis script for conformer benchmark runs.
  MenuaB
  committed
  2837151
- Add scripts to build CASF16 intersection CSVs and ligand descriptors.
  MenuaB
  committed
  d48c2dd
- Add conformer benchmark metrics for geometric analysis.
  MenuaB
  committed
  b839228
- Add pharmacophore package for CASF conformer generation.
  MenuaB
  committed
  0c88a50
Commits on Jul 13, 2026
- Add CASF geometric analysis reports for core and ref sets.
  MenuaB
  committed
  9756f8a
Commits on Feb 26, 2026
- Merge pull request #23 from YerevaNN/numerical_val_fix
  MenuaB
  authored
  85f67d4
Commits on Feb 25, 2026
- Decouple paths.yaml and run_eval.py: moved to misc_changes branch
  
  T4ras123
  and
  cursoragent
  committed
  8311f99
- Decouple PR: revert unrelated changes to separate branch
  
  T4ras123
  and
  cursoragent
  committed
  eab6158
- Merge branch 'main' into numerical_val_fix
  T4ras123
  authored
  540c2cf
- Add centering and overflow analysis script
  T4ras123
  committed
  dc01418
Commits on Feb 23, 2026
- Enhance sampling and inference configurations
  T4ras123
  committed
  6032fa5
Commits on Feb 20, 2026
- Merge pull request #21 from YerevaNN/eval_on_valid
  MenuaB
  authored
  36f6ab6
- Merge pull request #19 from YerevaNN/multiconf_inference
  MenuaB
  authored
  780f6ba
- Merge pull request #22 from YerevaNN/data_processing_refactor
  MenuaB
  authored
  1a59869
- Remove optimized logits constraints processor
  T4ras123
  committed
  7d834c5
- Remove optimized logits constraints processor
  T4ras123
  committed
  ef5f5c2
- Refactor dataset paths and enhance inference configuration
  T4ras123
  committed
  5200a4f
- Enhance error handling in data preprocessing
  T4ras123
  committed
  1b5bd85
- Enhance error handling in preprocess_geom_grouped.py
  T4ras123
  committed
  e559b93
- Refactor data preprocessing functions for improved error handling and clarity
  T4ras123
  committed
  38a1aff
- Refactor run_eval.py to remove gt_path parameter from process_generation_pickle
  T4ras123
  committed
  d46bac4
- Refactor inference.py and run_eval.py to streamline dataset handling
  T4ras123
  committed
  b231323
- Add validation set support to inference and evaluation
  
  T4ras123
  and
  cursoragent
  committed
  d0c72fd
- Refactor run_eval.py to simplify ground truth data handling
  T4ras123
  committed
  fb811be
- Update inference_multiconf.py to enhance configuration handling
  T4ras123
  committed
  3a22aa2
- Refactor inference_multiconf.py for improved structure and functionality
  T4ras123
  committed
  fcd4016
- Update SLURM scripts and configuration for training
  T4ras123
  committed
  6752c5b
Commits on Feb 19, 2026
- Merge branch 'main' of github.com:YerevaNN/3DMolGen
  MenuaB
  committed
  969b0ec

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Commits on Aug 6, 2026

Commits on Jul 18, 2026

Commits on Jul 13, 2026

Commits on Feb 26, 2026

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Commits on Feb 23, 2026

Commits on Feb 20, 2026

Commits on Feb 19, 2026