From ffcd60bc7cb7991450ddac1ddf09359a7a99aead Mon Sep 17 00:00:00 2001 From: Helle van den Maagdenberg Date: Tue, 9 Apr 2024 18:13:44 +0200 Subject: [PATCH] Revert "make centroid indices attribute" This reverts commit 02857e634667979a18ab9fa11e600e5d208dcd41. --- qsprpred/data/chem/clustering.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/qsprpred/data/chem/clustering.py b/qsprpred/data/chem/clustering.py index 7b0dfc19..cad3c663 100644 --- a/qsprpred/data/chem/clustering.py +++ b/qsprpred/data/chem/clustering.py @@ -213,7 +213,7 @@ def _get_centroids(self, fps: list) -> list: """ self._set_nClusters(len(fps)) picker = rdSimDivPickers.MaxMinPicker() - self.centroid_indices = picker.LazyBitVectorPick( + centroid_indices = picker.LazyBitVectorPick( fps, len(fps), self.nClusters, @@ -221,7 +221,7 @@ def _get_centroids(self, fps: list) -> list: seed=self.seed if self.seed is not None else -1, ) - return self.centroid_indices + return centroid_indices class FPSimilarityLeaderPickerClusters(FPSimilarityClusters): @@ -247,8 +247,8 @@ def _get_centroids(self, fps: list) -> list: Get cluster centroids with LeaderPicker algorithm. """ picker = rdSimDivPickers.LeaderPicker() - self.centroid_indices = picker.LazyBitVectorPick( + centroid_indices = picker.LazyBitVectorPick( fps, len(fps), self.similarityThreshold ) - return self.centroid_indices + return centroid_indices