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propagate radius kwarg up to Discover() class #146

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merged 3 commits into from
Feb 27, 2023
Merged

propagate radius kwarg up to Discover() class #146

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de42647
propagate `radius` kwarg up to Discover() class
hasan-sayeed Feb 26, 2023
b2e318d
Merge branch 'main' into pr/146
sgbaird Feb 27, 2023
4a12db2
black formatting
sgbaird Feb 27, 2023
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4 changes: 3 additions & 1 deletion mat_discover/mat_discover_.py
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Original file line number Diff line number Diff line change
Expand Up @@ -236,6 +236,7 @@ def __init__(
plotting: bool = False,
pdf: bool = True,
n_peak_neighbors: int = 10,
radius = None,
verbose: bool = True,
dummy_run: bool = False,
Scaler=RobustScaler,
Expand Down Expand Up @@ -390,6 +391,7 @@ def __init__(
self.plotting = plotting
self.pdf = pdf
self.n_peak_neighbors = n_peak_neighbors
self.radius = radius
self.verbose = verbose
self.dummy_run = dummy_run
if dummy_run:
Expand Down Expand Up @@ -768,7 +770,7 @@ def predict(
# compound-wise scores (i.e. individual compounds)
with self.Timer("nearest-neighbor-properties"):
self.rad_neigh_avg_targ, self.k_neigh_avg_targ = nearest_neigh_props(
self.dm, pred, n_neighbors=self.n_peak_neighbors
self.dm, pred, n_neighbors=self.n_peak_neighbors, radius=self.radius
)
self.val_rad_neigh_avg = self.rad_neigh_avg_targ[val_ids]
self.val_k_neigh_avg = self.k_neigh_avg_targ[val_ids]
Expand Down