bblean 0.7.5__cp313-cp313-win_amd64.whl → 0.7.6__cp313-cp313-win_amd64.whl

bblean/_version.py

@@ -28,7 +28,7 @@ version_tuple: VERSION_TUPLE
 commit_id: COMMIT_ID
 __commit_id__: COMMIT_ID
 
-__version__ = version = '0.7.5'
-__version_tuple__ = version_tuple = (0, 7, 5)
+__version__ = version = '0.7.6'
+__version_tuple__ = version_tuple = (0, 7, 6)
 
-__commit_id__ = commit_id = 'g200eab9e3'
+__commit_id__ = commit_id = 'g9e33f7183'

bblean/bitbirch.py

@@ -532,6 +532,7 @@ class _CentroidsMolIds(tp.TypedDict):
 
 
 class _MedoidsMolIds(tp.TypedDict):
+    medoid_idxs: NDArray[np.int64]
     medoids: NDArray[np.uint8]
     mol_ids: list[list[int]]
 
@@ -926,32 +927,42 @@ class BitBirch:
         input_is_packed: bool = True,
         n_features: int | None = None,
     ) -> _MedoidsMolIds:
-        """Get a dict with medoids and mol indices of the leaves"""
+        r"""Get a dict with medoid idxs, medoids and mol indices of the leaves
+
+        The medoid indices are indices into the cluster mol ids, not into the fps array
+        """
         cluster_members = self.get_cluster_mol_ids(
             sort=sort, global_clusters=global_clusters
         )
 
         if input_is_packed:
             fps = _unpack_fingerprints(fps, n_features=n_features)
-        cluster_medoids = self._unpacked_medoids_from_members(fps, cluster_members)
+        cluster_medoid_idxs, cluster_medoids = self._unpacked_medoids_from_members(
+            fps, cluster_members
+        )
         if pack:
             cluster_medoids = pack_fingerprints(cluster_medoids)
-        return {"medoids": cluster_medoids, "mol_ids": cluster_members}
+        return {
+            "medoid_idxs": cluster_medoid_idxs,
+            "medoids": cluster_medoids,
+            "mol_ids": cluster_members,
+        }
 
     @staticmethod
     def _unpacked_medoids_from_members(
         unpacked_fps: NDArray[np.uint8], cluster_members: tp.Sequence[list[int]]
-    ) -> NDArray[np.uint8]:
+    ) -> tuple[NDArray[np.int64], NDArray[np.uint8]]:
         cluster_medoids = np.zeros(
             (len(cluster_members), unpacked_fps.shape[1]), dtype=np.uint8
         )
+        cluster_medoid_idxs = np.zeros((len(cluster_members),), dtype=np.int64)
         for idx, members in enumerate(cluster_members):
-            cluster_medoids[idx, :] = jt_isim_medoid(
+            cluster_medoid_idxs[idx], cluster_medoids[idx, :] = jt_isim_medoid(
                 unpacked_fps[members],
                 input_is_packed=False,
                 pack=False,
-            )[1]
-        return cluster_medoids
+            )
+        return cluster_medoid_idxs, cluster_medoids
 
     def get_medoids(
         self,

{bblean-0.7.5.dist-info → bblean-0.7.6.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: bblean
-Version: 0.7.5
+Version: 0.7.6
 Summary: BitBirch-Lean Python package
 Author: The Miranda-Quintana Lab and other BitBirch developers
 Author-email: Ramon Alain Miranda Quintana <quintana@chem.ufl.edu>, Krisztina Zsigmond <kzsigmond@ufl.edu>, Ignacio Pickering <ipickering@ufl.edu>, Kenneth Lopez Perez <klopezperez@chem.ufl.edu>, Miroslav Lzicar <miroslav.lzicar@deepmedchem.com>

{bblean-0.7.5.dist-info → bblean-0.7.6.dist-info}/RECORD

@@ -1,14 +1,14 @@
 bblean/__init__.py,sha256=9cudBHEt0H5p0jKEvgrhLZIHPSzwNAx0uJRp-_iM32I,686
 bblean/_config.py,sha256=WaONZilOWCLFdZulqWLKRqNM-ZLhY0YCXfwk-84FYmQ,1813
 bblean/_console.py,sha256=Mk1hi1NdPw2HDmjWj1LLbCuV3vCxL5l6u2gXaEeOFBM,8021
-bblean/_cpp_similarity.cp313-win_amd64.pyd,sha256=jIkfBf6f06d3exoQJu16jh0HgvEsJsRAn-FrPfgrj9U,182272
+bblean/_cpp_similarity.cp313-win_amd64.pyd,sha256=PyKPVtf3GKHyfY6e6_Mx6Fg4iEL_id1MEkmnUy-oLlI,182272
 bblean/_memory.py,sha256=eycXzXV_O_VEyIKpAv3QpbxtpB5WkBLChzm_e2Dqaw0,6892
 bblean/_merges.py,sha256=xwFMJUPJ9VMujf2nSROx0NhsPoQ_R84KIxBF81x2hks,6432
 bblean/_py_similarity.py,sha256=VYWu7gVCEDjNaRLgxiCxCGjCfmTity86UPC0dfT83Ok,9633
 bblean/_timer.py,sha256=D1-_tTQFJqIQgzl4HSE__-P3Scw72EIVlNDaChJT8Qs,1402
-bblean/_version.py,sha256=OEvgIAWovo4eI7w15S_raowTkv4KR6ycXbMu_LzWcAE,746
+bblean/_version.py,sha256=bwKQ_uDpwTpN7m7IV7It5CXoAE3-f3ybK5tSUKeK8bA,746
 bblean/analysis.py,sha256=apD5OgSoNGbIuBLSJFFzlUkVjZHBtb3fVEeEUJGbyqc,8118
-bblean/bitbirch.py,sha256=OjK0IhdXT83dMdtsEcpQQLbAq6yEBb7z-7QojAkgelA,60279
+bblean/bitbirch.py,sha256=gvcaJwtJzDEPJeAZgMpRZMNQSxEUygfNK1LCHQLAIUE,60713
 bblean/cli.py,sha256=1vbUEbuCTpl_tczHp-DiufoL6Ev6cNoCzLe55nHhkrE,70994
 bblean/fingerprints.py,sha256=nbdTjBXVvaBJ9ralIva4vl5qtpPFxtHtZ0bp_R7R_jI,16176
 bblean/metrics.py,sha256=4KB-PIQJtFMsNg7lG2uM1HEId_eR5vhqcdLpCVLuI5Y,7280
@@ -23,9 +23,9 @@ bblean/_legacy/bb_int64.py,sha256=Otqxu8NBLrfOMpJoMrLgWtDP_9Hn4joQXZVkU1hjges,45
 bblean/_legacy/bb_uint8.py,sha256=8kbeVAq7MxiR8hS_6lKhSDhVWc6acjLmLzNFCR466iA,41573
 bblean/csrc/README.md,sha256=qOPPK6sTqkYgnlPWtcNu9P3PwuLH8cCNJ1FwJeewsrk,59
 bblean/csrc/similarity.cpp,sha256=q6oMg9Vd0REPmqze8xToTmeXZiEuHTmOfL6QsTRFkDE,23122
-bblean-0.7.5.dist-info/licenses/LICENSE,sha256=Dq9t2XHr5wSrykVuVo8etKsAS35ENnDobU1h7t3H_-k,2598
-bblean-0.7.5.dist-info/METADATA,sha256=tLtK2ZKuJEF7cZqvP-XQni5KHc8p48w5ehjfwLZkGpA,13051
-bblean-0.7.5.dist-info/WHEEL,sha256=qV0EIPljj1XC_vuSatRWjn02nZIz3N1t8jsZz7HBr2U,101
-bblean-0.7.5.dist-info/entry_points.txt,sha256=a0jb2L5JFKioMD6CqbvJiI2unaArGzi-AMZsyY-uyGg,38
-bblean-0.7.5.dist-info/top_level.txt,sha256=ybxTonvTC9zR25yR5B27aEDLl6CiwID093ZyS_--Cq4,7
-bblean-0.7.5.dist-info/RECORD,,
+bblean-0.7.6.dist-info/licenses/LICENSE,sha256=Dq9t2XHr5wSrykVuVo8etKsAS35ENnDobU1h7t3H_-k,2598
+bblean-0.7.6.dist-info/METADATA,sha256=pbAdu9nVi48j5vhMfvF1Qso5Hnm9kp7Y4M4GLtL49W4,13051
+bblean-0.7.6.dist-info/WHEEL,sha256=qV0EIPljj1XC_vuSatRWjn02nZIz3N1t8jsZz7HBr2U,101
+bblean-0.7.6.dist-info/entry_points.txt,sha256=a0jb2L5JFKioMD6CqbvJiI2unaArGzi-AMZsyY-uyGg,38
+bblean-0.7.6.dist-info/top_level.txt,sha256=ybxTonvTC9zR25yR5B27aEDLl6CiwID093ZyS_--Cq4,7
+bblean-0.7.6.dist-info/RECORD,,