LICENSE
README.md
pyproject.toml
setup.py
src/MolecularDiffusion/__init__.py
src/MolecularDiffusion/_version.py
src/MolecularDiffusion/molcraftdiff.py
src/MolecularDiffusion/callbacks/__init__.py
src/MolecularDiffusion/callbacks/train_helper.py
src/MolecularDiffusion/cli/__init__.py
src/MolecularDiffusion/cli/_hydra.py
src/MolecularDiffusion/cli/analyze.py
src/MolecularDiffusion/cli/data.py
src/MolecularDiffusion/cli/eval_predict.py
src/MolecularDiffusion/cli/generate.py
src/MolecularDiffusion/cli/main.py
src/MolecularDiffusion/cli/predict.py
src/MolecularDiffusion/cli/train.py
src/MolecularDiffusion/configs/data/formed_data.yaml
src/MolecularDiffusion/configs/data/mol_dataset.yaml
src/MolecularDiffusion/configs/data/mol_dataset_extraf.yaml
src/MolecularDiffusion/configs/engine/original.yaml
src/MolecularDiffusion/configs/hydra/default.yaml
src/MolecularDiffusion/configs/interference/gen_cfg.yaml
src/MolecularDiffusion/configs/interference/gen_cfggg.yaml
src/MolecularDiffusion/configs/interference/gen_conditional.yaml
src/MolecularDiffusion/configs/interference/gen_gg.yaml
src/MolecularDiffusion/configs/interference/gen_hybrid.yaml
src/MolecularDiffusion/configs/interference/gen_inpaint.yaml
src/MolecularDiffusion/configs/interference/gen_outpaint.yaml
src/MolecularDiffusion/configs/interference/gen_outpaintft.yaml
src/MolecularDiffusion/configs/interference/gen_unconditional.yaml
src/MolecularDiffusion/configs/interference/prediction.yaml
src/MolecularDiffusion/configs/logger/default.yaml
src/MolecularDiffusion/configs/logger/wandb.yaml
src/MolecularDiffusion/configs/tasks/diffusion.yaml
src/MolecularDiffusion/configs/tasks/diffusion_egt.yaml
src/MolecularDiffusion/configs/tasks/diffusion_extraf.yaml
src/MolecularDiffusion/configs/tasks/diffusion_pretrained.yaml
src/MolecularDiffusion/configs/tasks/guidance.yaml
src/MolecularDiffusion/configs/tasks/regression.yaml
src/MolecularDiffusion/configs/trainer/default.yaml
src/MolecularDiffusion/configs/trainer/regression.yaml
src/MolecularDiffusion/core/__init__.py
src/MolecularDiffusion/core/core.py
src/MolecularDiffusion/core/engine.py
src/MolecularDiffusion/core/logger.py
src/MolecularDiffusion/core/meter.py
src/MolecularDiffusion/data/__init__.py
src/MolecularDiffusion/data/dataloader.py
src/MolecularDiffusion/data/dataset.py
src/MolecularDiffusion/data/component/__init__.py
src/MolecularDiffusion/data/component/dataset.py
src/MolecularDiffusion/data/component/feature.py
src/MolecularDiffusion/data/component/pointcloud.py
src/MolecularDiffusion/data/valency_tables/__init__.py
src/MolecularDiffusion/data/valency_tables/geom_drugs_h_tuple_valencies.json
src/MolecularDiffusion/data/valency_tables/legacy_valencies.json
src/MolecularDiffusion/data/valency_tables/legacy_valency_schema.json
src/MolecularDiffusion/data/valency_tables/valency_schema.json
src/MolecularDiffusion/modules/layers/common.py
src/MolecularDiffusion/modules/layers/conv.py
src/MolecularDiffusion/modules/layers/functional.py
src/MolecularDiffusion/modules/models/__init__.py
src/MolecularDiffusion/modules/models/egcl.py
src/MolecularDiffusion/modules/models/egt.py
src/MolecularDiffusion/modules/models/en_diffusion.py
src/MolecularDiffusion/modules/models/noisemodel.py
src/MolecularDiffusion/modules/tasks/__init__.py
src/MolecularDiffusion/modules/tasks/diffusion.py
src/MolecularDiffusion/modules/tasks/metrics.py
src/MolecularDiffusion/modules/tasks/regression.py
src/MolecularDiffusion/modules/tasks/task.py
src/MolecularDiffusion/runmodes/__init__.py
src/MolecularDiffusion/runmodes/analyze/__init__.py
src/MolecularDiffusion/runmodes/analyze/compare_to_optimized.py
src/MolecularDiffusion/runmodes/analyze/compute_metrics.py
src/MolecularDiffusion/runmodes/analyze/xtb_electronic.py
src/MolecularDiffusion/runmodes/analyze/xtb_optimization.py
src/MolecularDiffusion/runmodes/analyze/xyz2mol.py
src/MolecularDiffusion/runmodes/data/ase_ops.py
src/MolecularDiffusion/runmodes/data/augmentation.py
src/MolecularDiffusion/runmodes/data/featurization.py
src/MolecularDiffusion/runmodes/data/preparation.py
src/MolecularDiffusion/runmodes/generate/__init__.py
src/MolecularDiffusion/runmodes/generate/tasks_generate.py
src/MolecularDiffusion/runmodes/train/__init__.py
src/MolecularDiffusion/runmodes/train/data.py
src/MolecularDiffusion/runmodes/train/eval.py
src/MolecularDiffusion/runmodes/train/logger.py
src/MolecularDiffusion/runmodes/train/tasks_egcl.py
src/MolecularDiffusion/runmodes/train/tasks_egt.py
src/MolecularDiffusion/runmodes/train/trainer.py
src/MolecularDiffusion/utils/__init__.py
src/MolecularDiffusion/utils/comm.py
src/MolecularDiffusion/utils/diffusion_utils.py
src/MolecularDiffusion/utils/file.py
src/MolecularDiffusion/utils/geom_analyzer.py
src/MolecularDiffusion/utils/geom_constant.py
src/MolecularDiffusion/utils/geom_constraint.py
src/MolecularDiffusion/utils/geom_metrics.py
src/MolecularDiffusion/utils/geom_stability.py
src/MolecularDiffusion/utils/geom_utils.py
src/MolecularDiffusion/utils/io.py
src/MolecularDiffusion/utils/molgraph_utils.py
src/MolecularDiffusion/utils/plot_function.py
src/MolecularDiffusion/utils/pretty.py
src/MolecularDiffusion/utils/sascore.py
src/MolecularDiffusion/utils/smilify.py
src/MolecularDiffusion/utils/torch.py
src/molcraftdiffusion.egg-info/PKG-INFO
src/molcraftdiffusion.egg-info/SOURCES.txt
src/molcraftdiffusion.egg-info/dependency_links.txt
src/molcraftdiffusion.egg-info/entry_points.txt
src/molcraftdiffusion.egg-info/requires.txt
src/molcraftdiffusion.egg-info/top_level.txt
tests/test_import.py