LICENSE
MANIFEST.in
README.md
pyproject.toml
docs/README.md
docs/architecture.md
docs/data_preparation.md
docs/inference.md
docs/training.md
examples/train/common.sh
examples/train/pretrain_base.sh
examples/train/sft_universal_multi.sh
images/molexar_architecture.png
models/configs/README.md
models/configs/base/config_10m_256h_16l.json
models/tokenizer/tokenizer.json
scripts/README.md
scripts/run_inference.py
scripts/run_training.py
scripts/data/calculate_molecular_properties.py
scripts/data/convert_mol_rep.py
scripts/data/extract_start_fragments.py
scripts/data/precompute_molecule_conditions.py
scripts/data/precompute_target_context_cache.py
scripts/data/prepare_sft_data.py
scripts/data/preprocess_pocket_data.py
scripts/embeddings/compute_esm_embedding.py
scripts/tokenizer/tokenize_fragment_selfies.py
scripts/tokenizer/train_tokenizer.py
src/molexar/__init__.py
src/molexar/inference.py
src/molexar/modeling.py
src/molexar/plotting.py
src/molexar/templates.py
src/molexar/tokenizer.py
src/molexar/training.py
src/molexar.egg-info/PKG-INFO
src/molexar.egg-info/SOURCES.txt
src/molexar.egg-info/dependency_links.txt
src/molexar.egg-info/requires.txt
src/molexar.egg-info/top_level.txt
src/molexar/data/converter.py
src/molexar/data/start_fragments.py
src/molexar/datasets/__init__.py
src/molexar/datasets/base.py
src/molexar/datasets/pocket.py
src/molexar/nn/__init__.py
src/molexar/nn/gvp.py