graph + node summary

Author: Oliver Scott

scaffoldgraph/utils/__init__.py

@@ -2,10 +2,11 @@
 scaffoldgraph.utils
 """
 
-from .misc import canonize_smiles
+from .misc import canonize_smiles, summary
 from .aggregate import aggregate
 
 __all__ = [
     'canonize_smiles',
-    'aggregate'
+    'aggregate',
+    'summary'
 ]

scaffoldgraph/utils/misc.py

@@ -4,6 +4,8 @@
 Defines miscellaneous functions used within scaffoldgraph.
 """
 
+import networkx as nx
+
 from rdkit import Chem
 
 
@@ -29,3 +31,66 @@ def canonize_smiles(smiles, failsafe=True):
     if mol is None and failsafe:
         return smiles
     return Chem.MolToSmiles(mol)
+
+
+def summary(graph, n=None):
+    """Return a summary of information for the graph or a single node n.
+
+    Parameters
+    ----------
+    graph : sg.core.ScaffoldGraph or NetworkX graph
+       A graph object which can either be a ScaffoldGraph graph or a NetworkX
+       graph object.
+    n : any hashable, optional
+       A node in the graph. The default is None.
+
+    Returns
+    -------
+    info : str
+        A string containing the summary.
+
+    Raises
+    ------
+    ValueError
+        If n is not in the graph.
+
+    """
+    from scaffoldgraph.core import ScaffoldGraph
+    if not issubclass(type(graph), ScaffoldGraph):
+        return nx.info(graph, n)
+    info = ""
+    if n is None:
+        type_name = [type(graph).__name__]
+        info += f"Type: {','.join(type_name)}\n"
+        info += f"Number of molecule nodes: {graph.num_molecule_nodes}\n"
+        info += f"Number of scaffold nodes: {graph.num_scaffold_nodes}\n"
+        info += f"Number of edges: {graph.number_of_edges()}\n"
+        info += f"Max hierarchy: {graph.max_hierarchy()}\n"
+        info += f"Min hierarchy: {graph.min_hierarchy()}\n"
+    else:
+        if graph.molecule_in_graph(n):
+            info += f"Node {n} has the following properties:\n"
+            info += "Type: molecule\n"
+            info += f"SMILES: {graph.nodes[n].get('smiles')}\n"
+            info += f"Degree: {graph.degree(n)}\n"
+            info += "Parent scaffolds: "
+            info += " ".join(str(s) for s in graph.predecessors(n))
+        elif graph.scaffold_in_graph(n):
+            key = canonize_smiles(n)
+            info += f"Node {key} has the following properties:\n"
+            info += "Type: scaffold\n"
+            info += f"Hierarchy: {graph.nodes[key].get('hierarchy')}\n"
+            info += f"Degree: {graph.degree(key)}\n"
+            info += "Parent scaffolds: "
+            info += " ".join(str(s) for s in graph.get_parent_scaffolds(key, max_levels=1))
+            info += "\n"
+            info += "Child scaffolds: "
+            info += " ".join(str(s) for s in graph.get_child_scaffolds(key, max_levels=1))
+            info += "\n"
+            info += "Child molecules: "
+            info += " ".join(
+                str(s) for s in graph.successors(key) if graph.nodes[s].get('type') == 'molecule'
+            )
+        else:
+            raise ValueError(f"node {n} not in graph")
+    return info