D4CMPP2 0.4.0__py3-none-any.whl

d4cmpp2-0.4.0.dist-info/METADATA

@@ -0,0 +1,420 @@
+Metadata-Version: 2.4
+Name: D4CMPP2
+Version: 0.4.0
+Summary: PyTorch Geometric molecular property prediction models
+License-Expression: MIT
+Requires-Python: <3.13,>=3.10
+Description-Content-Type: text/markdown
+License-File: LICENSE
+Requires-Dist: torch<3,>=2.2
+Requires-Dist: torch-geometric<3,>=2.8
+Requires-Dist: numpy>=1.24
+Requires-Dist: pandas>=2.0
+Requires-Dist: matplotlib>=3.7
+Requires-Dist: tqdm>=4.65
+Requires-Dist: prettytable>=3.9
+Requires-Dist: rdkit>=2023.9
+Requires-Dist: scikit-learn>=1.3
+Requires-Dist: Pillow>=10
+Requires-Dist: PyYAML>=6
+Requires-Dist: MoleculeSculptor<2,>=1.0.1
+Provides-Extra: notebook
+Requires-Dist: jupyterlab>=4; extra == "notebook"
+Requires-Dist: ipywidgets>=8; extra == "notebook"
+Dynamic: license-file
+
+# D4CMPP2
+
+D4CMPP2 is a PyTorch Geometric package for molecular-property regression. It
+supports ordinary molecular graphs, compound/solvent pairs, and interpretable
+ISA models through one training and inference API.
+
+## Requirements and installation
+
+Supported runtime:
+
+- Python 3.10-3.12
+- PyTorch `>=2.2,<3`
+- PyTorch Geometric `>=2.8,<3`
+- Linux and Windows
+- CPU, or CUDA with a matching PyTorch build
+
+Install the appropriate PyTorch build for the machine first, then install
+D4CMPP2:
+
+```sh
+python -m pip install D4CMPP2
+```
+
+Notebook extras are optional:
+
+```sh
+python -m pip install "D4CMPP2[notebook]"
+```
+
+DGL is not installed or loaded. DGL graph caches cannot be renamed or reused
+as PyG caches.
+
+## Supported models
+
+| Family | Network IDs |
+|---|---|
+| General | `GCN`, `MPNN`, `DMPNN`, `AFP`, `GAT` |
+| With solvent | `GCNwS`, `MPNNwS`, `DMPNNwS`, `AFPwS`, `GATwS` |
+| ISA | `GC`, `ISAT`, `ISATPN` |
+
+`AGC`, `MegNet`, `MegNetwS`, `ALIGNN`, and `ALIGNNwS` are not part of the
+PyG-only release.
+
+## Input data
+
+A general model needs a `compound` SMILES column and one or more numeric target
+columns. A `wS` model additionally needs a `solvent` SMILES column:
+
+```csv
+compound,solvent,Solubility
+CCO,O,-0.31
+CCN,CO,-0.18
+```
+
+Useful optional columns and arguments:
+
+- `set`: predefined `train`, `val`, and `test` labels.
+- `numeric_input_columns`: additional finite numeric model inputs.
+- `molecule_columns`: molecule columns in their model input order.
+- `explicit_h_columns`: molecule columns that require explicit hydrogens.
+
+Without a `set` column, the default split is a seeded 80/10/10 random split.
+Invalid SMILES, missing columns, non-numeric inputs, all-NaN targets, and
+misaligned arrays fail with the affected path, column, value, or row.
+
+## Quickstart
+
+The package includes a small `test.csv`. Run a two-epoch CPU smoke training:
+
+```sh
+d4cmpp2 --data test --target Abs --network GCN --device cpu --epoch 2
+```
+
+Equivalent Python:
+
+```python
+from D4CMPP2 import train
+
+model_path = train(
+    data="test",
+    target=["Abs"],
+    network="GCN",
+    device="cpu",
+    max_epoch=2,
+    batch_size=4,
+)
+print(model_path)
+```
+
+Runnable examples for training, solvent and ISA models, saved-model modes,
+inference, uncertainty, optimization, callbacks, custom networks, and the CLI
+are indexed in [`examples/README.md`](examples/README.md).
+
+For GPU training, use `device="cuda:0"` or `--device cuda:0`. D4CMPP2 validates
+the requested index and does not silently fall back to CPU.
+
+### Solvent and ISA
+
+```python
+from D4CMPP2 import train
+
+solvent_model = train(
+    data="solvent_data.csv",
+    target=["Solubility"],
+    network="GCNwS",
+    molecule_columns=["compound", "solvent"],
+    device="cpu",
+)
+
+isa_model = train(
+    data="Aqsoldb",
+    target=["Solubility"],
+    network="ISATPN",
+    sculptor_index=(6, 2, 0),
+    device="cpu",
+)
+```
+
+`sculptor_index=(split, combine, absorb)` controls ISA fragmentation. Existing
+fragment rules and saved `functional_group.csv` files are part of the model
+contract.
+
+## Training behavior
+
+The most important defaults are:
+
+| Key | Default |
+|---|---|
+| `batch_size` | `256` |
+| `max_epoch` | `2000` |
+| `optimizer` | `"Adam"` |
+| `learning_rate` | `0.001` |
+| `weight_decay` | `0.0005` |
+| `device` | `"cuda:0"` |
+| `scaler` | `"standard"` |
+| `verbose` | `True` |
+
+Configuration is resolved into an isolated working copy. Historical precedence
+is retained for numerical compatibility:
+
+| Mode | Lower to higher precedence |
+|---|---|
+| Scratch | defaults, API/CLI, registry |
+| Full resume | saved config, explicit resume overrides |
+| `LOAD_PATH` continue | saved config, current defaults/API |
+| Transfer | source config, current defaults/API, registry |
+| Optimization trial | resolved base, trial values |
+
+Unknown keys remain available to legacy configs and custom implementations.
+Resolved provenance is written to the run manifest without changing
+`config.yaml`.
+
+### Splitting and reproducibility
+
+`split_strategy` accepts:
+
+- `"auto"`: use `set` when present, otherwise random 80/10/10.
+- `"random"`: always use row-level random splitting.
+- `"predefined"`: require the `set` column.
+- `"scaffold"`: keep RDKit Murcko-scaffold groups within one split.
+
+Normal runs write `split_report.json` and `split_assignments.csv`.
+
+```python
+model_path = train(
+    data="Aqsoldb",
+    target=["Solubility"],
+    network="GCN",
+    random_seed=42,
+    split_random_seed=42,
+    deterministic_algorithms=True,
+    device="cpu",
+)
+```
+
+`random_seed` controls Python, NumPy, torch/CUDA, shuffle, DataLoader workers,
+dropout, and partial-training selection. `split_random_seed` controls only the
+data split. Deterministic algorithms may reduce GPU performance or reject an
+unsupported operation.
+
+### Resume, continue, and transfer
+
+The three saved-model modes are mutually exclusive:
+
+- `RESUME_PATH` or `--resume`: exact full-state resume from
+  `checkpoints/latest.ckpt`.
+- `LOAD_PATH` or `--load`: load `final.pth` but reset optimizer, schedulers,
+  epoch, and RNG.
+- `TRANSFER_PATH` or `--transfer`: copy compatible same-name/same-shape
+  parameters into a new model.
+
+Full checkpoints preserve optimizer, both schedulers, epoch, best metric,
+early-stopping state, and RNG state. Transfer writes `transfer_report.json`
+with loaded and skipped parameters plus the source weight hash.
+
+### Outputs and caches
+
+Training returns the model directory, normally below `./_Models/`. Important
+artifacts include:
+
+- `config.yaml`, `network.py`, `final.pth`, `scaler.pkl`
+- `network_identity.json`, `model_summary.txt`
+- `checkpoints/latest.ckpt`, `checkpoints/best.ckpt`
+- `runs/<run_id>/run_manifest.json`
+- `result/prediction.csv`, metrics, curves, and plots
+- data-quality and split reports
+
+Graph caches are atomic, fingerprinted PyG schema-v2 files. Identity includes
+ordered SMILES, feature dimensions, explicit-hydrogen settings, and ISA rules.
+The cache policies are:
+
+- `"v2"`: validate the current cache and fail clearly if it is incompatible.
+- `"regenerate"`: rebuild an invalid v2 cache from the source CSV.
+- `"legacy"`: explicitly load a compatible PyG v1 cache with a warning.
+
+DGL caches are preserved but never loaded.
+
+## Prediction and analysis
+
+```python
+from D4CMPP2 import Analyzer
+
+analyzer = Analyzer(model_path, device="cpu", save_result=False)
+print(analyzer.predict(["CCO", "CCN"]))
+```
+
+`Analyzer` reads the saved config and selects the general, solvent, or ISA
+implementation. It requires `config.yaml`, `network.py`, and `final.pth`;
+non-identity scaling also requires `scaler.pkl`, and ISA requires the saved
+`functional_group.csv`. Load pickle-based artifacts only from trusted model
+folders.
+
+Use row-preserving inference when duplicates or invalid inputs matter:
+
+```python
+result = analyzer.predict_rows(
+    compound=["CCO", "CCO", "not-a-smiles"],
+)
+print(result.to_dataframe())
+```
+
+Every row retains its original index, inputs, prediction, status, and error.
+Solvent and numeric-input models require every saved input column with equal
+length:
+
+```python
+result = analyzer.predict_rows(
+    compound=["CCO", "CCN"],
+    solvent=["O", "CO"],
+    temperature=[298.0, 310.0],
+)
+```
+
+CSV inference preserves source rows and commits the output atomically:
+
+```python
+output_path = analyzer.predict_csv(
+    "molecules.csv",
+    "molecules_prediction.csv",
+    uncertainty_samples=30,
+    uncertainty_seed=42,
+)
+```
+
+`predict_uncertainty()` uses MC dropout and `Analyzer.predict_ensemble()` uses
+compatible independently trained models. Their standard deviations are model
+dispersion estimates, not calibrated prediction intervals.
+
+ISA analyzers also provide `analyze_rows()` and `plot_analysis()`. Fragment
+indices are validated against atom alignment before scores or features are
+returned.
+
+## Experiment comparison and optimization
+
+```python
+from D4CMPP2 import compare_experiments
+
+leaderboard = compare_experiments(
+    ["./_Models"],
+    output_path="leaderboard.csv",
+    metric="val_rmse",
+)
+```
+
+Ranking is calculated separately per target. Legacy, failed, and interrupted
+runs remain visible without borrowing another run's metrics.
+
+For new hyperparameter searches, use the model-aware API:
+
+```python
+import D4CMPP2
+
+result = D4CMPP2.optimize(
+    data="Aqsoldb.csv",
+    target=["Solubility"],
+    network="GCN",
+    HP=["hidden_dim", "dropout"],
+    optimize_strategy="bayesian",
+    n_trials=20,
+    device="cpu",
+)
+print(result.best_params, result.best_model_path)
+```
+
+`HP=None` uses the model's default optimization space. A key list uses declared
+model ranges; a dictionary supplies categorical values or numeric ranges.
+Supported strategies are `"bayesian"` and `"grid"`. Atomic JSON/CSV summaries
+and trial directories allow compatible searches to resume.
+
+The legacy `grid_search()` API remains available with its historical `None`
+return value and continue-on-trial-error behavior.
+
+## Callbacks and custom networks
+
+Observation-only training callbacks are runtime objects and are not saved:
+
+```python
+from D4CMPP2 import train
+from D4CMPP2.src.TrainManager.callbacks import EventHistory
+
+history = EventHistory()
+model_path = train(
+    data="test",
+    target=["Abs"],
+    network="GCN",
+    device="cpu",
+    callbacks=[history],
+)
+```
+
+Callbacks receive immutable run/epoch/validation/checkpoint/error events. A
+callback failure stops training and preserves the original failure contract.
+
+Custom models subclass `D4CMPP2.MolecularNetwork`, declare `model_name`,
+`input_contract`, hyperparameters, and optionally `compute_loss()`, then call:
+
+```python
+D4CMPP2.register_network(CustomGCN, data_contract="molecule")
+```
+
+Available data contracts are `"molecule"`, `"solvent"`, and `"isa"`. Define
+the class at module scope in an importable file. Training copies that source to
+the model directory as `network.py`; reload and transfer prefer the saved
+snapshot. See `examples/custom_network.py` for a complete implementation.
+
+## CLI
+
+```sh
+python -m D4CMPP2 --help
+d4cmpp2 --help
+```
+
+Target columns are comma-separated. `--quiet` hides routine information and
+progress but not warnings or errors. `--cuda 0` remains a deprecated alias for
+`--device cuda:0`.
+
+## Migration and compatibility
+
+- Public `train`, `grid_search`, `Analyzer`, `Segmentator`, and `Data` names
+  remain available.
+- New runs fit the target scaler on training rows by default. Old configs
+  without the policy retain historical full-data scaling with a warning.
+- The loader prefers the saved model folder's `network.py`, config, weights,
+  scaler, and ISA rules over obsolete absolute paths.
+- The historical `ISATPM` saved name is supported through the `ISATPN`
+  compatibility adapter.
+- Keep DGL-era models and caches with their original environment for archival
+  reproduction. Automatic conversion is not provided.
+- Package version and saved-model/config contract version are separate.
+
+Public API or saved-asset compatibility breaks require a major release.
+Deprecations should include a warning and a migration path.
+
+## Troubleshooting
+
+- `torch_geometric` import failure: install torch and PyG builds compatible
+  with the same Python and CPU/CUDA runtime.
+- CUDA unavailable or index out of range: select an existing `cuda:N` or use
+  `device="cpu"` explicitly.
+- Missing target/SMILES column: compare the reported available columns with the
+  configured target and molecule columns.
+- Invalid SMILES: fix or remove the reported rows; related arrays share one
+  alignment mask.
+- Cache shape or recipe mismatch: use the source CSV with
+  `graph_cache_policy="regenerate"` after reviewing the diagnostic.
+- Model path missing or ambiguous: pass the exact saved-model directory.
+- Old model fails to load: preserve the complete folder and original
+  environment; report config, package versions, and the error without sharing
+  private data.
+
+## Repository maintenance
+
+Implementation contracts, compatibility constraints, validation commands, and
+change notes live in the nearest `AGENTS.md` file within each source area.
+Read the workspace and nearest folder instructions before modifying code.

d4cmpp2-0.4.0.dist-info/RECORD

@@ -0,0 +1,103 @@
+D4CMPP2/__init__.py,sha256=uOX-219mLwvUQ8Z4FbwF-sSjkcoDHfCguJ_VZwt7bM0,606
+D4CMPP2/__main__.py,sha256=yVrsUQDu-hdhCRgEvrnvm_IMAOEIoiCg3tDVAjwDasQ,69
+D4CMPP2/_main.py,sha256=st8SrgZKy1RP1Jmu3kRHbOZqPRI_6AhQsumyJ2-jQr4,21185
+D4CMPP2/cli.py,sha256=6iIAjPgVdjeWg1zExmuhf8GOCOVbDdzN0LBjYr-ufMg,156
+D4CMPP2/exceptions.py,sha256=lrI8Iw6nPidr5tOkK9IGABVjA2jQBA1Es9D0WkhtCC8,1481
+D4CMPP2/grid_search.py,sha256=HN6mRfXAeP_qfDCPD9444Kpvofw5xFf3XiIeeZx76gQ,8839
+D4CMPP2/network_refer.yaml,sha256=cSzO7UfEHQQoCyKEDMnmaUZpz9Q5ORqpvXhDXjdjS0g,4304
+D4CMPP2/optimize.py,sha256=NL6b05kjvLgLb0cHcj466CNHUXGi1bkLeBXqunpPBhY,17373
+D4CMPP2/_Data/AGENTS.md,sha256=CPU_GYnskwon58mUSSF1cVGbJwsXlH88WDkn_cHizm8,800
+D4CMPP2/_Data/Aqsoldb.csv,sha256=MRxIxbFdvxXyXZqJQmH8IrvBain74HGWxwlUSfbz-zE,2740243
+D4CMPP2/_Data/BradleyMP.csv,sha256=x_1Aoe2UOjFYVxDdHlLQLRf2bKxRpzeXllmNtsJnYP8,481520
+D4CMPP2/_Data/Lipophilicity.csv,sha256=V3XcO9zfwYqW8Pr3-y5TGiLDt-mPxT7Nz2SCXIQXMKQ,74845
+D4CMPP2/_Data/README.md,sha256=U-Y3t8nBqqkh1zhJAXJT_bMAzbxcq_bdgdUC7aAzFLU,483
+D4CMPP2/_Data/__init__.py,sha256=O7qGrosmIu3kZ4E4LXuhxet6Lndn-sntkw4HaY0nD_A,688
+D4CMPP2/_Data/optical.csv,sha256=kxlItovAkK_IwGf-KU7W1iNSxt8act39yiTt8yP7JyY,3406886
+D4CMPP2/_Data/test.csv,sha256=awxmo_VnjVB99Qy0_ECtqCeD9d868Zsih9I1doj3RQ0,30193
+D4CMPP2/networks/AFP_model.py,sha256=JsXDy4akLJOyHaBeLsFG0DYSwHS5kClKcL3Fh28K8OE,2411
+D4CMPP2/networks/AFPwithSolv_model.py,sha256=GZ8B-ehvHgF0mWnYQY8l42EWHgcmrlD2hwnfQOdkpHU,2518
+D4CMPP2/networks/DMPNN_model.py,sha256=FIyBTGZQA9LCJuFo2mEBXmzcYzNp_CDBLxBV4W3cJQg,3312
+D4CMPP2/networks/DMPNNwithSolv_model.py,sha256=mgr7Q8ovyOzRsF7fWFrNd75bNnDmWNwKWHZPnT0h41A,3316
+D4CMPP2/networks/GAT_model.py,sha256=amZUGNRDvxg8PZhapK83tpj8FTg_GF4dvYCAeLdFslo,1822
+D4CMPP2/networks/GATwithSolv_model.py,sha256=hPNPCwUZ9A7RyRI0rlhQtHOYwfgyA_7_E3-9Q89vjNU,2246
+D4CMPP2/networks/GCN_model.py,sha256=41156sKmyqQaZT4DzaM38KUbYOQ47wKYMxq4ydVV-2k,3161
+D4CMPP2/networks/GCNwithSolv_model.py,sha256=zwBfTYrt4J9mdGK4RABHARv0PmhAFT-s59MdSyZcp2A,3979
+D4CMPP2/networks/GC_model.py,sha256=7sdNtPfMbVzBPOXh5hWkGqIFQkKt3-68AiQDTOHmm2s,4279
+D4CMPP2/networks/ISATPM_model.py,sha256=OcDcaNyyNzaKdGntvyU5Xp_X1lPtGOUzPCFwthm4lOM,340
+D4CMPP2/networks/ISATPN_model.py,sha256=mT0uLKTEzhhJw1BG1se8euYW0Te-F4_0lWFNVIR_4iM,8004
+D4CMPP2/networks/ISAT_model.py,sha256=hb01c3hyFzNAiPS2H8gRE7SLTSULSoOkpuq5EUiTflU,3248
+D4CMPP2/networks/MPNN_model.py,sha256=iBtfC3KOkzB85qod7Ct15cPoiFWKvuXN_53qhKE3Gao,2181
+D4CMPP2/networks/MPNNwithSolv_model.py,sha256=PG5a4dB98zc9RZRJW4GLRUVlfORhllkURLEL3EagFV4,3069
+D4CMPP2/networks/__init__.py,sha256=XI8XTzggYmDFuumUhDmXQ971Zz9nAzgEQM1Tq0_3_Gg,495
+D4CMPP2/networks/base.py,sha256=y0HIp_O-g0yDpIuAu10_AnSjic0Gcp4xx4sDpUrUiRI,9057
+D4CMPP2/networks/registry.py,sha256=XpYcef2w5DyAeLbLfGpaWqRzFA6axaoVb34cWhIhSkg,6284
+D4CMPP2/networks/src/AFP.py,sha256=yRHkQClNG0Izx4eG-M5DChO8w7NIggKznui4e9LENac,4935
+D4CMPP2/networks/src/BiDropout.py,sha256=vzLAohct8XrKaF_dCurvG-YqMz4SLn-hqfYIodXxsSI,832
+D4CMPP2/networks/src/DMPNN.py,sha256=tQeC6twMav5P7D5TZ_Otk6AQWnGOoLn1apWj7mqlXXU,1614
+D4CMPP2/networks/src/GAT.py,sha256=1ulawPR9Tq8vW17qMHpMXpJtIVmQrugE8eYuXdwhFhU,2847
+D4CMPP2/networks/src/GC.py,sha256=vb-FLFaBahwKqTZprK_B2QCOeK8B7om7rsP8MAApKBo,3784
+D4CMPP2/networks/src/GCN.py,sha256=gltO9qHf5-FeYZ__f-43WvhPuURr5RwgS-UvkVTZT-I,2734
+D4CMPP2/networks/src/ISAT.py,sha256=0coYgHYBIX7yd5i1rKuJ-JXfTNKE4Umnq86OrM506mI,6484
+D4CMPP2/networks/src/Linear.py,sha256=G1MH2xB7UywpdzSaFKmEmPvJowFv_yF6uxt_0nq-51g,1721
+D4CMPP2/networks/src/MPNN.py,sha256=TfOgaVOzEGd4MqDucIz45lzBag6ytUG9VVba2oMEzwc,2358
+D4CMPP2/networks/src/SolventLayer.py,sha256=If5QPYgXQeASgohkYq8Zf0oNxlkzozCt7Vrlx-6Zlsg,1963
+D4CMPP2/networks/src/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
+D4CMPP2/networks/src/distGCN.py,sha256=8APwRvD05fmdUTXx-55GXxZ0_vAX6t9WfsJEGKHZGE0,864
+D4CMPP2/networks/src/pyg_hetero.py,sha256=JD_dLZ6NFLTu4ageOM_-nln0DME-Wa_hzoBtvW4gLlU,948
+D4CMPP2/src/PostProcessor.py,sha256=km37Ae9YAWmsLfEb7Wlnhm5Sg5KyGE7Rz5rXwWz7dzM,7056
+D4CMPP2/src/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
+D4CMPP2/src/Analyzer/ISAAnalyzer.py,sha256=eOHJdsD__tBUBgocjccIq0Ab2dfpE9eCW7KGpo4mFs8,15977
+D4CMPP2/src/Analyzer/ISAPNAnalyzer.py,sha256=yA-kNvf5HNSonWmLEYOBaFHCzf3OCn8GF9FlBDGzshc,12587
+D4CMPP2/src/Analyzer/ISAwSAnalyzer.py,sha256=plT04msRmunowo9nvCxXbRKJqE6UGzWbTgtygxEkXTs,5108
+D4CMPP2/src/Analyzer/MolAnalyzer.py,sha256=pA_SExyYRwwnPjvpQHD6VFy_HTZy5JtdMGQbEvHrAw8,12659
+D4CMPP2/src/Analyzer/__init__.py,sha256=MQBMzXk-HVtsuk9ADEnGzRDl71hF3HYQYUST0vYz2GI,1420
+D4CMPP2/src/Analyzer/core.py,sha256=jcC5RGj8yAauT6Vf4h4d1_tYxsRMcRzjmEkS3rCs26g,20012
+D4CMPP2/src/Analyzer/factory.py,sha256=mL6QbTINmTOUlRd2wDt3OIce9-ssMtWaHNPZozU2SpI,5512
+D4CMPP2/src/Analyzer/interpretation.py,sha256=8I-dXRr7qYKfCBGyddVmwk2BHx8vx4LQWZ0m8n_MOVg,9254
+D4CMPP2/src/Analyzer/results.py,sha256=009ouGC8GJ72Lh0TbyPRVvsonxj5wf_yxn2SziXXAoU,3285
+D4CMPP2/src/DataManager/ISADataManager.py,sha256=zLNrgTnIDE-PQqf2dw86rpgSE0-L77rhH9BxIeXgU18,3014
+D4CMPP2/src/DataManager/MolDataManager.py,sha256=YrFW8F46dqWYcsJ0KN0secrPuvNaHk8k1hu2rpdQ-uc,33468
+D4CMPP2/src/DataManager/__init__.py,sha256=iD2emOHp1fTvZmRWD0BlVPRDOrXWr5ECirgeIj1qYNA,428
+D4CMPP2/src/DataManager/contracts.py,sha256=Y1DGjuaFpdUA58nakckeBmpLqhKHVJ9kngRfBfmVnMA,5226
+D4CMPP2/src/DataManager/Dataset/GraphDataset.py,sha256=yR8alJwlET7MUIko3kIBCS5MlXA0X3vtFapyg20WNSg,14658
+D4CMPP2/src/DataManager/Dataset/ISAGraphDataset.py,sha256=lY8O-u5spa32khCXQ1AXEkmEDsPDkxEdEZdLGBJOe8w,18948
+D4CMPP2/src/DataManager/Dataset/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
+D4CMPP2/src/DataManager/GraphGenerator/ISAGraphGenerator.py,sha256=EtiV2L6YG7zggqWREKXgyQyBN6wAB3D2Cz3M8goJrGA,8472
+D4CMPP2/src/DataManager/GraphGenerator/MolGraphGenerator.py,sha256=I2a8nVvt1CJkP1G_H68pFV7F1myxrEP5InRYcHZYWHs,2508
+D4CMPP2/src/DataManager/GraphGenerator/__init__.py,sha256=pTpbz-5616jXp194O0ikfjA8zoKdVH8oQ29MijuxohA,424
+D4CMPP2/src/NetworkManager/ISANetworkManager.py,sha256=BGFKod_71Zy0WIx8RuHGrDodYejn2a4SE5cpr0oJCLQ,302
+D4CMPP2/src/NetworkManager/NetworkManager.py,sha256=lCfoaeIYFDnjdd7UvtJNO73HXLK7j-OOWMCILH60vyg,22298
+D4CMPP2/src/NetworkManager/__init__.py,sha256=06TMD04tJgiivJF3bEG7GDwNYldv5VMggR_IkpjMzwQ,421
+D4CMPP2/src/TrainManager/ISATrainManager.py,sha256=G3pcJ9dF6NvL7TBU5LE3-vXm7OGdpfp_4FYxBVk9vR0,1027
+D4CMPP2/src/TrainManager/TrainManager.py,sha256=jRC_iPBrmKN8liyRfJ5MBFsGJgUnv9efv5r8Yyc3bEg,9863
+D4CMPP2/src/TrainManager/__init__.py,sha256=-oz9JSXUUzn0Kkww4ThHPk2C9CQcik3JeOsXo5J0MMk,431
+D4CMPP2/src/TrainManager/callbacks.py,sha256=oNipF6_4QbMnQrtWg0pDMqAmjGN1J1o-HRH5mO7WeeA,4106
+D4CMPP2/src/utils/PATH.py,sha256=U89Wr6xfYaA7BUWjjJ54-GogKMg0MJwjyDo3QnO5wQs,9622
+D4CMPP2/src/utils/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
+D4CMPP2/src/utils/argparser.py,sha256=GiYHslznf2_p0QFUUCYKaHWZ__KvQ1mxKVYkobZi-kE,2979
+D4CMPP2/src/utils/checkpointing.py,sha256=DpZWPpl_klFPa7RCo-neL4y_EdHfBQKQFfNX8zVmm0U,2896
+D4CMPP2/src/utils/config_resolution.py,sha256=z0uE_kuLxIHWapmE1SvLfSjjgl3p7ZBie_l3YQImq14,3757
+D4CMPP2/src/utils/config_validation.py,sha256=Rn9fBB2CeHlaBKlbnR9z3z4tCg5ju68qLa2iuHAu_oE,14965
+D4CMPP2/src/utils/csv_validation.py,sha256=itRsdLQ1v9_nRpwR_TYLyRnRvNwrZMHKcwvPd1rG-Hw,4319
+D4CMPP2/src/utils/data_quality.py,sha256=lsEh7UATcV0UANht0EUT_BOFCPqe7PerDXcS-drHTs4,7303
+D4CMPP2/src/utils/featureizer.py,sha256=FV7KR6kJP8b2h90WoYK7Z8O4mt_JgB5hfPYP8OgOMUw,6741
+D4CMPP2/src/utils/functional_group.csv,sha256=Mszui03Pr_B1tYVk1I9sT4AUmYWox-sUiQQpal41654,6164
+D4CMPP2/src/utils/graph_cache.py,sha256=Dg4GAGlf6fbzQ7BVgaoYP7Q8zBZEiIGK17mjVM5hsbc,8933
+D4CMPP2/src/utils/leaderboard.py,sha256=Z1GWW0Ba8_aL1e5-ar_XwYu2uq41sh2jqEfQRdx0g08,8627
+D4CMPP2/src/utils/metrics.py,sha256=-s479886PJPC7jB0VckvOTp_NHlqcChjWy6Tf2y22IE,1211
+D4CMPP2/src/utils/module_loader.py,sha256=OG8PeQePlbZKdS5WvnTWQ__IdpsaTIaxVM-rPw4uif4,5050
+D4CMPP2/src/utils/output.py,sha256=rxbuDu5hWou26pj62IcgNf7wH68LiuFvKKcAuXdmOTc,2692
+D4CMPP2/src/utils/reproducibility.py,sha256=EXROt806vrlQtmQY6d0h3itt0NBmqVgf54QGqjRGUqY,2656
+D4CMPP2/src/utils/run_manifest.py,sha256=CYK-mJ75vlOmwFrfCLMm5npOqU9RzA6JC2T9B_cW8a8,6174
+D4CMPP2/src/utils/scaler.py,sha256=BcClPRI-39ABXu4-qLgWdhYWjLMRAomPHisJtzcZPsw,1113
+D4CMPP2/src/utils/sculptor.py,sha256=CDXEmCzCXbl2R79088jRZgtM--fkAFj6wh61xMKKuSk,32749
+D4CMPP2/src/utils/splitting.py,sha256=0XIScbaurw1NIc-kMxsBP5giOTVOrdgy6mq6_5Uj7aE,8938
+D4CMPP2/src/utils/supportfile_saver.py,sha256=uJm_e2PTWNCMsve6THobknQidvDT02gS1RzQZxqcjqg,3097
+D4CMPP2/src/utils/tools.py,sha256=MR1NlSvYej3JxqcWTbf-7VRbeDA9hgZAeRmVGcdQeRs,5073
+D4CMPP2/src/utils/transfer_learning.py,sha256=V-4ORJdQ43pobc2QC1YOSD4ELrdUgk4z4vuYxpnVRRg,3477
+d4cmpp2-0.4.0.dist-info/licenses/LICENSE,sha256=Z6WDgksS9O-BODGk6Tr3yq8oM8dbjxlEQnJMhV01vPE,1114
+d4cmpp2-0.4.0.dist-info/METADATA,sha256=OzcbfrUpCFzRLtyiNS7mN-U1pfga3Q5RSgOGu25I0O0,12853
+d4cmpp2-0.4.0.dist-info/WHEEL,sha256=K260EYznzXsJYBQGqmI8VTxEdiZYNvDZwW9cBh9-_MA,91
+d4cmpp2-0.4.0.dist-info/entry_points.txt,sha256=KFKzL-Y-0oj_BUxjDYSQSmUUqxumNX05Fynn9QB0H9g,45
+d4cmpp2-0.4.0.dist-info/top_level.txt,sha256=7pk6UG-xnTO5atRWxoRIQ8Ftc5sCE88u0xEVlZ37PSc,8
+d4cmpp2-0.4.0.dist-info/RECORD,,

d4cmpp2-0.4.0.dist-info/WHEEL

@@ -0,0 +1,5 @@
+Wheel-Version: 1.0
+Generator: setuptools (83.0.0)
+Root-Is-Purelib: true
+Tag: py3-none-any
+

d4cmpp2-0.4.0.dist-info/entry_points.txt

@@ -0,0 +1,2 @@
+[console_scripts]
+d4cmpp2 = D4CMPP2.cli:main

d4cmpp2-0.4.0.dist-info/licenses/LICENSE

@@ -0,0 +1,21 @@
+MIT License
+
+Copyright (c) 2026 Korea University Deep4Chem, Sungnam Park and Jinyong Park
+
+Permission is hereby granted, free of charge, to any person obtaining a copy
+of this software and associated documentation files (the "Software"), to deal
+in the Software without restriction, including without limitation the rights
+to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+copies of the Software, and to permit persons to whom the Software is
+furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all
+copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
+SOFTWARE.

d4cmpp2-0.4.0.dist-info/top_level.txt

@@ -0,0 +1 @@
+D4CMPP2