add pickling

src/nplinker/genomics/bgc.py

@@ -103,6 +103,10 @@ def __eq__(self, other) -> bool:
     def __hash__(self) -> int:
         return hash((self.id, self.product_prediction))
 
+    def __reduce__(self) -> tuple:
+        """Reduce function for pickling."""
+        return (self.__class__, (self.id, *self.product_prediction), self.__dict__)
+
     def add_parent(self, gcf: GCF) -> None:
         """Add a parent GCF to the BGC.
 

src/nplinker/genomics/gcf.py

@@ -60,6 +60,10 @@ def __hash__(self) -> int:
         """
         return hash(self.id)
 
+    def __reduce__(self) -> tuple:
+        """Reduce function for pickling."""
+        return (self.__class__, (self.id,), self.__dict__)
+
     @property
     def bgcs(self) -> set[BGC]:
         """Get the BGC objects."""

src/nplinker/metabolomics/molecular_family.py

@@ -44,6 +44,10 @@ def __eq__(self, other) -> bool:
     def __hash__(self) -> int:
         return hash(self.id)
 
+    def __reduce__(self) -> tuple:
+        """Reduce function for pickling."""
+        return (self.__class__, (self.id,), self.__dict__)
+
     @property
     def spectra(self) -> set[Spectrum]:
         """Get Spectrum objects in the molecular family."""

src/nplinker/metabolomics/spectrum.py

@@ -74,6 +74,14 @@ def __eq__(self, other) -> bool:
     def __hash__(self) -> int:
         return hash((self.id, self.precursor_mz))
 
+    def __reduce__(self) -> tuple:
+        """Reduce function for pickling."""
+        return (
+            self.__class__,
+            (self.id, self.mz, self.intensity, self.precursor_mz, self.rt, self.metadata),
+            self.__dict__,
+        )
+
     @cached_property
     def peaks(self) -> np.ndarray:
         """Get the peaks, a 2D array with each row containing the values of (m/z, intensity)."""

src/nplinker/nplinker.py

@@ -1,5 +1,6 @@
 from __future__ import annotations
 import logging
+import pickle
 from os import PathLike
 from pprint import pformat
 from typing import Sequence
@@ -295,3 +296,22 @@ def lookup_mf(self, id: str) -> MolecularFamily | None:
             The MolecularFamily object with the given ID, or None if no such object exists.
         """
         return self._mf_dict.get(id, None)
+
+    def save_data(
+        self,
+        file: str | PathLike,
+        links: LinkGraph | None = None,
+    ) -> None:
+        """Pickle data to a file.
+
+        The data to be pickled is a tuple containing the BGCs, GCFs, Spectra, MolecularFamilies,
+        StrainCollection and links, i.e. `(bgcs, gcfs, spectra, mfs, strains, links)`. If the links
+        are not provided, `None` will be used.
+
+        Args:
+            file: The path to the pickle file to save the data to.
+            links: The LinkGraph object to save.
+        """
+        data = (self.bgcs, self.gcfs, self.spectra, self.mfs, self.strains, links)
+        with open(file, "wb") as f:
+            pickle.dump(data, f)

src/nplinker/scoring/metcalf_scoring.py

@@ -191,7 +191,7 @@ def get_links(self, *objects, **parameters):
                     "MetcalfScoring.metcalf_mean and metcalf_std are not set. Run MetcalfScoring.setup first."
                 )
             # use negative infinity as the score cutoff to ensure we get all links
-            scores_list = self._get_links(*objects, obj_type=obj_type, score_cutoff=np.NINF)
+            scores_list = self._get_links(*objects, obj_type=obj_type, score_cutoff=-np.inf)
             scores_list = self._calc_standardised_score(scores_list)
 
         links = LinkGraph()

tests/integration/test_nplinker_local.py

@@ -1,5 +1,9 @@
 import os
+import pickle
 import pytest
+from nplinker.genomics import GCF
+from nplinker.metabolomics import MolecularFamily
+from nplinker.metabolomics import Spectrum
 from nplinker.nplinker import NPLinker
 from . import DATA_DIR
 
@@ -70,3 +74,35 @@ def test_get_links(npl):
     for _, _, scores in lg.links:
         score = scores[scoring_method]
         assert score.value >= 0
+
+
+def test_save_data(npl):
+    scoring_method = "metcalf"
+    links = npl.get_links(npl.gcfs[:3], scoring_method)
+
+    pickle_file = os.path.join(npl.output_dir, "npl.pkl")
+    npl.save_data(pickle_file, links)
+
+    with open(pickle_file, "rb") as f:
+        bgcs, gcfs, spectra, mfs, strains, lg = pickle.load(f)
+
+    # tests from `test_load_data`
+    assert len(bgcs) == 390
+    assert len(gcfs) == 64
+    assert len(spectra) == 24652
+    assert len(mfs) == 29
+    assert len(strains) == 46
+
+    # tests from `test_get_links`
+    for obj1, obj2, scores in lg.links:
+        score = scores[scoring_method]
+        assert score.value >= 0
+
+        if isinstance(obj1, GCF):
+            assert obj1 in gcfs
+        elif isinstance(obj1, Spectrum):
+            assert obj1 in spectra
+        elif isinstance(obj1, MolecularFamily):
+            assert obj1 in mfs
+        else:
+            assert False

tests/unit/scoring/test_metcalf_scoring.py

@@ -101,7 +101,7 @@ def test_get_links_invalid_mixed_types(mc, spectra, mfs):
 def test_get_links_gcf_standardised_false(mc, gcfs, spectra, mfs):
     """Test `get_links` method when input is GCF objects and `standardised` is False."""
     # when cutoff is negative infinity, i.e. taking all scores
-    lg = mc.get_links(*gcfs, cutoff=np.NINF, standardised=False)
+    lg = mc.get_links(*gcfs, cutoff=-np.inf, standardised=False)
     assert lg[gcfs[0]][spectra[0]][mc.name].value == 12
     assert lg[gcfs[1]][spectra[0]][mc.name].value == -9
     assert lg[gcfs[2]][spectra[0]][mc.name].value == 11
@@ -121,7 +121,7 @@ def test_get_links_gcf_standardised_false(mc, gcfs, spectra, mfs):
 
 def test_get_links_gcf_standardised_true(mc, gcfs):
     """Test `get_links` method when input is GCF objects and `standardised` is True."""
-    lg = mc.get_links(*gcfs, cutoff=np.NINF, standardised=True)
+    lg = mc.get_links(*gcfs, cutoff=-np.inf, standardised=True)
     assert len(lg.links) == 18
 
     lg = mc.get_links(*gcfs, cutoff=0, standardised=True)
@@ -130,7 +130,7 @@ def test_get_links_gcf_standardised_true(mc, gcfs):
 
 def test_get_links_spec_standardised_false(mc, gcfs, spectra):
     """Test `get_links` method when input is Spectrum objects and `standardised` is False."""
-    lg = mc.get_links(*spectra, cutoff=np.NINF, standardised=False)
+    lg = mc.get_links(*spectra, cutoff=-np.inf, standardised=False)
     assert lg[spectra[0]][gcfs[0]][mc.name].value == 12
     assert lg[spectra[0]][gcfs[1]][mc.name].value == -9
     assert lg[spectra[0]][gcfs[2]][mc.name].value == 11
@@ -143,7 +143,7 @@ def test_get_links_spec_standardised_false(mc, gcfs, spectra):
 
 def test_get_links_spec_standardised_true(mc, gcfs, spectra):
     """Test `get_links` method when input is Spectrum objects and `standardised` is True."""
-    lg = mc.get_links(*spectra, cutoff=np.NINF, standardised=True)
+    lg = mc.get_links(*spectra, cutoff=-np.inf, standardised=True)
     assert len(lg.links) == 9
 
     lg = mc.get_links(*spectra, cutoff=0, standardised=True)
@@ -152,7 +152,7 @@ def test_get_links_spec_standardised_true(mc, gcfs, spectra):
 
 def test_get_links_mf_standardised_false(mc, gcfs, mfs):
     """Test `get_links` method when input is MolecularFamily objects and `standardised` is False."""
-    lg = mc.get_links(*mfs, cutoff=np.NINF, standardised=False)
+    lg = mc.get_links(*mfs, cutoff=-np.inf, standardised=False)
     assert lg[mfs[0]][gcfs[0]][mc.name].value == 12
     assert lg[mfs[0]][gcfs[1]][mc.name].value == -9
     assert lg[mfs[0]][gcfs[2]][mc.name].value == 11
@@ -165,7 +165,7 @@ def test_get_links_mf_standardised_false(mc, gcfs, mfs):
 
 def test_get_links_mf_standardised_true(mc, gcfs, mfs):
     """Test `get_links` method when input is MolecularFamily objects and `standardised` is True."""
-    lg = mc.get_links(*mfs, cutoff=np.NINF, standardised=True)
+    lg = mc.get_links(*mfs, cutoff=-np.inf, standardised=True)
     assert len(lg.links) == 9
 
     lg = mc.get_links(*mfs, cutoff=0, standardised=True)