Core AIMSim molecular featurization and comparison utilities. 

SANDWORM_MODE: Shai-Hulud-Style npm Worm Hijacks CI Workflows and Poisons AI Toolchains

aimsim-core

Core AIMSim molecular featurization and comparison utilities.

JacksonBurns

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		@@ -1,4 +0,4 @@
		Metadata-Version: 2.1
		Metadata-Version: 2.4
		Name: aimsim_core
		Version: 2.2.2
		Version: 2.2.3
		Summary: Core AIMSim molecular featurization and comparison utilities.
		@@ -21,2 +21,12 @@ Home-page: https://github.com/VlachosGroup/AIMSim
		Requires-Dist: multiprocess>=0.70
		Dynamic: author
		Dynamic: classifier
		Dynamic: description
		Dynamic: description-content-type
		Dynamic: home-page
		Dynamic: license
		Dynamic: license-file
		Dynamic: requires-dist
		Dynamic: requires-python
		Dynamic: summary

		@@ -23,0 +33,0 @@ <h1 align="center">AIMSim README</h1>

		@@ -627,3 +627,3 @@ """Abstraction of a data set comprising multiple Molecule objects."""
		"learning_rate": kwargs.get("learning_rate", 200),
		"n_iter": kwargs.get("n_iter", 1000),
		"max_iter": kwargs.get("max_iter", 1000),
		"n_iter_without_progress": kwargs.get("n_iter_without_progress", 300),
		@@ -637,3 +637,8 @@ "min_grad_norm": kwargs.get("min_grad_norm", 1e-7),
		}
		embedding = TSNE(metric="precomputed", **params)
		try:
		embedding = TSNE(metric="precomputed", **params)
		except TypeError:
		params.pop("max_iter")
		params["n_iter"] = kwargs.get("n_iter", 1000)
		embedding = TSNE(metric="precomputed", **params)
		dissimilarity_matrix = self.get_distance_matrix()
		@@ -640,0 +645,0 @@ X = embedding.fit_transform(dissimilarity_matrix)

		@@ -1,4 +0,4 @@
		Metadata-Version: 2.1
		Metadata-Version: 2.4
		Name: aimsim_core
		Version: 2.2.2
		Version: 2.2.3
		Summary: Core AIMSim molecular featurization and comparison utilities.
		@@ -21,2 +21,12 @@ Home-page: https://github.com/VlachosGroup/AIMSim
		Requires-Dist: multiprocess>=0.70
		Dynamic: author
		Dynamic: classifier
		Dynamic: description
		Dynamic: description-content-type
		Dynamic: home-page
		Dynamic: license
		Dynamic: license-file
		Dynamic: requires-dist
		Dynamic: requires-python
		Dynamic: summary

		@@ -23,0 +33,0 @@ <h1 align="center">AIMSim README</h1>

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