allow rdkit mols in interators

chembl · Oct 6, 2023 · cdb9e21 · cdb9e21
1 parent 2948019
commit cdb9e21
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Showing 4 changed files with 13 additions and 14 deletions.
diff --git a/FPSim2/__init__.py b/FPSim2/__init__.py
@@ -5,4 +5,4 @@
 except Exception as e:
     pass
 
-__version__ = "0.4.5"
+__version__ = "0.4.6"
diff --git a/FPSim2/io/chem.py b/FPSim2/io/chem.py
@@ -90,28 +90,27 @@ def build_fp(rdmol, fp_type, fp_params, mol_id):
     return fp
 
 
-def load_molecule(mol_string: str) -> Chem.Mol:
+def load_molecule(molecule: Any) -> Chem.Mol:
     """Reads SMILES, molblock or InChI and returns a RDKit mol.
 
     Parameters
     ----------
-    mol_string : str
-         SMILES, molblock or InChI.
+    molecule : Any
+         Chem.Mol, SMILES, molblock or InChI.
 
     Returns
     -------
     mol: ROMol
         RDKit molecule.
     """
-    if re.search(MOLFILE_RE, mol_string, flags=re.MULTILINE):
-        rdmol = Chem.MolFromMolBlock(mol_string)
-    elif mol_string.startswith("InChI="):
-        try:
-            rdmol = Chem.MolFromInchi(mol_string)
-        except:
-            rdmol = None
+    if isinstance(molecule, Chem.Mol):
+        return molecule
+    if re.search(MOLFILE_RE, molecule, flags=re.MULTILINE):
+        rdmol = Chem.MolFromMolBlock(molecule)
+    elif molecule.startswith("InChI="):
+        rdmol = Chem.MolFromInchi(molecule)
     else:
-        rdmol = Chem.MolFromSmiles(mol_string)
+        rdmol = Chem.MolFromSmiles(molecule)
     return rdmol
 
 

diff --git a/LICENSE b/LICENSE
@@ -1,6 +1,6 @@
 MIT License
 
-Copyright (c) 2019 Eloy Félix Manzanares
+Copyright (c) 2019-2023 Eloy Félix Manzanares
 
 Permission is hereby granted, free of charge, to any person obtaining a copy
 of this software and associated documentation files (the "Software"), to deal

diff --git a/setup.py b/setup.py
@@ -134,7 +134,7 @@ def build_extensions(self):
     long_description_content_type="text/markdown",
     ext_modules=ext_modules,
     install_requires=[
-        "rdkit>=2022.3.3",
+        "rdkit>=2023.03.2",
         "tables>=3.4.4",
         "numpy >=1.14",
         "sqlalchemy>=1.4.47",