LICENSE.md
MANIFEST.in
README.md
pyproject.toml
instanovo/__init__.py
instanovo/cli.py
instanovo/constants.py
instanovo/models.json
instanovo/types.py
instanovo.egg-info/PKG-INFO
instanovo.egg-info/SOURCES.txt
instanovo.egg-info/dependency_links.txt
instanovo.egg-info/entry_points.txt
instanovo.egg-info/requires.txt
instanovo.egg-info/top_level.txt
instanovo/common/__init__.py
instanovo/common/dataset.py
instanovo/common/predictor.py
instanovo/common/scheduler.py
instanovo/common/trainer.py
instanovo/common/utils.py
instanovo/configs/instanovo.yaml
instanovo/configs/instanovo_unit_test.yaml
instanovo/configs/instanovoplus.yaml
instanovo/configs/instanovoplus_distill.yaml
instanovo/configs/instanovoplus_unit_test.yaml
instanovo/configs/accelerate/aichor.yaml
instanovo/configs/accelerate/local.yaml
instanovo/configs/dataset/acpt.yaml
instanovo/configs/dataset/default.yaml
instanovo/configs/dataset/massivekb.yaml
instanovo/configs/dataset/phospho.yaml
instanovo/configs/dataset/unit_test.yaml
instanovo/configs/finetune/default.yaml
instanovo/configs/inference/default.yaml
instanovo/configs/inference/instanovo-p.yaml
instanovo/configs/inference/instanovo_with_refinement.yaml
instanovo/configs/inference/instanovoplus.yaml
instanovo/configs/inference/instanovoplus_pipeline.yaml
instanovo/configs/inference/instanovoplus_unit_test.yaml
instanovo/configs/inference/pipeline.yaml
instanovo/configs/inference/pipeline_unit_test.yaml
instanovo/configs/inference/unit_test.yaml
instanovo/configs/model/instanovo_8M.yaml
instanovo/configs/model/instanovo_base.yaml
instanovo/configs/model/instanovo_unit_test.yaml
instanovo/configs/model/instanovoplus_base.yaml
instanovo/configs/model/instanovoplus_small.yaml
instanovo/configs/model/instanovoplus_unit_test.yaml
instanovo/configs/residues/default.yaml
instanovo/configs/residues/pride_extended.yaml
instanovo/configs/residues/unit_test.yaml
instanovo/diffusion/__init__.py
instanovo/diffusion/cli.py
instanovo/diffusion/data.py
instanovo/diffusion/layers.py
instanovo/diffusion/model.py
instanovo/diffusion/multinomial_diffusion.py
instanovo/diffusion/predict.py
instanovo/diffusion/train.py
instanovo/inference/__init__.py
instanovo/inference/beam_search.py
instanovo/inference/diffusion.py
instanovo/inference/greedy_search.py
instanovo/inference/interfaces.py
instanovo/inference/knapsack.py
instanovo/inference/knapsack_beam_search.py
instanovo/scripts/__init__.py
instanovo/scripts/convert_to_sdf.py
instanovo/scripts/get_zenodo_record.py
instanovo/scripts/set_gcp_credentials.py
instanovo/scripts/update_ipc_format.py
instanovo/transformer/__init__.py
instanovo/transformer/cli.py
instanovo/transformer/data.py
instanovo/transformer/layers.py
instanovo/transformer/model.py
instanovo/transformer/predict.py
instanovo/transformer/train.py
instanovo/utils/__init__.py
instanovo/utils/cli_utils.py
instanovo/utils/colorlogging.py
instanovo/utils/data_handler.py
instanovo/utils/device_handler.py
instanovo/utils/file_downloader.py
instanovo/utils/metrics.py
instanovo/utils/msreader.py
instanovo/utils/residues.py
instanovo/utils/s3.py