make BBs pormake compatible

.bumpversion.cfg

@@ -1,5 +1,5 @@
 [bumpversion]
-current_version = 0.0.4-dev
+current_version = 0.0.5-dev
 commit = True
 tag = False
 parse = (?P<major>\d+)\.(?P<minor>\d+)\.(?P<patch>\d+)(?:-(?P<release>[0-9A-Za-z-]+(?:\.[0-9A-Za-z-]+)*))?(?:\+(?P<build>[0-9A-Za-z-]+(?:\.[0-9A-Za-z-]+)*))?

docs/source/conf.py

@@ -24,7 +24,7 @@
 author = "Kevin Maik Jablonka"
 
 # The full version, including alpha/beta/rc tags
-release = "0.0.4-dev"
+release = "0.0.5-dev"
 
 
 # -- General configuration ---------------------------------------------------

setup.cfg

@@ -1,6 +1,6 @@
 [metadata]
 name = moffragmentor
-version = 0.0.4-dev
+version = 0.0.5-dev
 description = Splits MOFs into metal nodes and linkers.
 author = Kevin Maik Jablonka
 author_email = [email protected]

src/moffragmentor/sbu/node.py

@@ -18,6 +18,7 @@
 
 _BINDING_DUMMY = "Xe"
 _BRANCHING_DUMMY = "Kr"
+_EXTENSION_DUMMY = "Ar"  # important for MOF assembly tools
 
 
 def _build_mol_and_graph(mof, indices, ignore_hidden_indices=True, add_additional_site=True):
@@ -77,54 +78,79 @@ def _extract_and_wrap(node_indices, all_branching_indices, all_binding_indices,
     # now, also create one molecule from the node indices, where we replace
     # binding and branching indices with dummy atoms
     node_metal_atoms = [i for i in node_indices if i in mof.metal_indices]
-    binding_to_node_metal = set(sum([mof.get_neighbor_indices(i) for i in node_metal_atoms], []))
-    binding_to_node_metal = binding_to_node_metal.intersection(all_binding_indices)
+    metal_neighbors = set(sum([mof.get_neighbor_indices(i) for i in node_metal_atoms], []))
+    binding_to_node_metal = metal_neighbors.intersection(all_binding_indices)
 
-    branching_to_node_metal = set(
-        sum(
-            [mof.get_neighbor_indices(i) for i in node_metal_atoms if i in all_branching_indices],
-            [],
-        )
-    )
+    branching_to_node_metal = (metal_neighbors & all_branching_indices) - set(node_metal_atoms)
+
+    print(branching_to_node_metal, all_branching_indices)
     binding_neighbors = sum([mof.get_neighbor_indices(i) for i in binding_to_node_metal], [])
     branching_to_binding = set(binding_neighbors).intersection(all_branching_indices)
 
+    extension_points = []
+
+    for branching_idx in branching_to_binding | branching_to_node_metal:
+        if branching_idx in node_indices:
+            # find extension point
+            neighbors_of_branching = mof.get_neighbor_indices(branching_idx)
+            extension_point = set(neighbors_of_branching) - node_indices
+            # assert len(extension_point) == 1  # perhaps we should raise an error here
+            extension_point = list(extension_point)[0]
+            extension_points.append(extension_point)
+        else:
+            extension_points.append(branching_idx)
+
     # Now, make a copy of the structure and replace the indices with dummy atoms
     dummy_structure = Structure.from_sites(mof.structure.sites)
+    print("binding_to_node_metal", binding_to_node_metal)
     for i in binding_to_node_metal:
         dummy_structure.replace(i, _BINDING_DUMMY)
     for i in branching_to_binding | branching_to_node_metal:
         dummy_structure.replace(i, _BRANCHING_DUMMY)
-    dummy_branching_sites = branching_to_binding | branching_to_node_metal
+    for i in extension_points:
+        dummy_structure.replace(i, _EXTENSION_DUMMY)
+    dummy_branching_sites = branching_to_binding | branching_to_node_metal | set(extension_points)
     mol_w_dummy, graph_w_dummy, mapping_w_dummy = _build_mol_and_graph(
         mof,
         list(node_indices)
         + list(binding_to_node_metal)
         + list(branching_to_binding)
-        + list(branching_to_node_metal),
+        + list(branching_to_node_metal)
+        + extension_points,
         ignore_hidden_indices=False,
         add_additional_site=False,
     )
 
     inverse_mapping = {v[0]: k for k, v in mapping_w_dummy.items()}
+    print("inverse_mapping", inverse_mapping)
     # let's replace here now the atoms with the dummys as doing it beforehand might cause issues
     # (e.g. we do not have the distances for a cutoffdict)
 
+    original_mol_w_dummy_species = mol_w_dummy.species
     for i in branching_to_binding | branching_to_node_metal:
         if i not in node_indices & set(mof.metal_indices):
             mol_w_dummy._sites[inverse_mapping[i]] = Site(
                 _BRANCHING_DUMMY,
                 mol_w_dummy._sites[inverse_mapping[i]].coords,
-                properties={"original_species": str(mol_w_dummy._sites[inverse_mapping[i]].specie)},
+                properties={
+                    "original_species": str(original_mol_w_dummy_species[inverse_mapping[i]])
+                },
             )
 
     for i in binding_to_node_metal:
         mol_w_dummy._sites[inverse_mapping[i]] = Site(
             _BINDING_DUMMY,
             mol_w_dummy._sites[inverse_mapping[i]].coords,
-            properties={"original_species": str(mol_w_dummy._sites[inverse_mapping[i]].specie)},
+            properties={"original_species": str(original_mol_w_dummy_species[inverse_mapping[i]])},
         )
 
+    # for i in extension_points:
+    #     mol_w_dummy._sites[inverse_mapping[i]] = Site(
+    #         _EXTENSION_DUMMY,
+    #         mol_w_dummy._sites[inverse_mapping[i]].coords,
+    #         properties={"original_species": str(original_mol_w_dummy_species[inverse_mapping[i]])},
+    #     )
+
     graph_w_dummy.molecule = mol_w_dummy
 
     return mol, graph, mapping, mol_w_dummy, graph_w_dummy, mapping_w_dummy, dummy_branching_sites

src/moffragmentor/sbu/sbu.py

@@ -13,6 +13,7 @@
 from pymatgen.core import Molecule, Structure
 from pymatgen.io.babel import BabelMolAdaptor
 from rdkit import Chem
+from rdkit.Chem.Descriptors import NumRadicalElectrons
 from scipy.spatial.distance import pdist
 
 from moffragmentor.utils import pickle_dump
@@ -210,6 +211,10 @@ def get_indices(self):
     def is_edge(self):
         return len(self.branching_coords) == 2
 
+    @property
+    def num_radical_electrons(self):
+        return NumRadicalElectrons(self.rdkit_mol)
+
     def __len__(self):
         """Return the number of atoms in the molecule."""
         return len(self.molecule)

src/moffragmentor/version.py

@@ -14,7 +14,7 @@
     "get_git_hash",
 ]
 
-VERSION = "0.0.4-dev"
+VERSION = "0.0.5-dev"
 
 
 def get_git_hash() -> str: