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Merged
Thematiq merged 6 commits into from
Oct 16, 2025
Merged

Add MoleculeACE datasets #499

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2f7e867
Added implementation of first MoleculeACE dataset
Thematiq Oct 15, 2025
acf7c4f
Added individual MoleculeACE datasets
Thematiq Oct 15, 2025
bd359db
Added split function and unit tests
Thematiq Oct 15, 2025
bba7cbf
Add missing docs
Thematiq Oct 15, 2025
b5da8ec
Update documentation per PR review
Thematiq Oct 16, 2025
562cef1
Update documentation per PR review
Thematiq Oct 16, 2025
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3 changes: 3 additions & 0 deletions .gitignore
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Expand Up @@ -21,3 +21,6 @@ tests/preprocessing/input_output/data/mol_out.sdf

.pip_audit_cache
.python-version

.DS_Store
.vscode
1 change: 1 addition & 0 deletions docs/modules/datasets.rst
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Expand Up @@ -8,5 +8,6 @@ Functions for loading benchmark molecular datasets.
:maxdepth: 2

datasets/lrgb
datasets/moleculeace
datasets/moleculenet
datasets/tdc
57 changes: 57 additions & 0 deletions docs/modules/datasets/moleculeace.rst
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@@ -0,0 +1,57 @@
===========
MoleculeACE
===========

.. automodule:: skfp.datasets.moleculeace
:exclude-members: load_moleculeace_benchmark

=========================================================

.. py:currentmodule:: skfp.datasets.moleculeace

MoleculeACE benchmark

.. autosummary::
:nosignatures:
:toctree: generated/

load_moleculeace_benchmark
load_moleculeace_dataset
load_moleculeace_splits

Dataset loaders

.. autosummary::
:nosignatures:
:toctree: generated/

load_chembl204_ki
load_chembl214_ki
load_chembl218_ec50
load_chembl219_ki
load_chembl228_ki
load_chembl231_ki
load_chembl233_ki
load_chembl234_ki
load_chembl235_ec50
load_chembl236_ki
load_chembl237_ec50
load_chembl237_ki
load_chembl238_ki
load_chembl239_ec50
load_chembl244_ki
load_chembl262_ki
load_chembl264_ki
load_chembl287_ki
load_chembl1862_ki
load_chembl1871_ki
load_chembl2034_ki
load_chembl2047_ec50
load_chembl2147_ki
load_chembl2835_ki
load_chembl2971_ki
load_chembl3979_ec50
load_chembl4005_ki
load_chembl4203_ki
load_chembl4616_ec50
load_chembl4792_ki
37 changes: 37 additions & 0 deletions skfp/datasets/moleculeace/__init__.py
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from .benchmark import (
load_moleculeace_benchmark,
load_moleculeace_dataset,
load_moleculeace_splits,
)
from .moleculeace import (
load_chembl204_ki,
load_chembl214_ki,
load_chembl218_ec50,
load_chembl219_ki,
load_chembl228_ki,
load_chembl231_ki,
load_chembl233_ki,
load_chembl234_ki,
load_chembl235_ec50,
load_chembl236_ki,
load_chembl237_ec50,
load_chembl237_ki,
load_chembl238_ki,
load_chembl239_ec50,
load_chembl244_ki,
load_chembl262_ki,
load_chembl264_ki,
load_chembl287_ki,
load_chembl1862_ki,
load_chembl1871_ki,
load_chembl2034_ki,
load_chembl2047_ec50,
load_chembl2147_ki,
load_chembl2835_ki,
load_chembl2971_ki,
load_chembl3979_ec50,
load_chembl4005_ki,
load_chembl4203_ki,
load_chembl4616_ec50,
load_chembl4792_ki,
)
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