run isort

naglmbis/_version.py

@@ -11,12 +11,12 @@
 """Git implementation of _version.py."""
 
 import errno
+import functools
 import os
 import re
 import subprocess
 import sys
 from typing import Any, Callable, Dict, List, Optional, Tuple
-import functools
 
 
 def get_keywords() -> Dict[str, str]:

naglmbis/features/__init__.py

@@ -1,15 +1,15 @@
 from naglmbis.features.atom import (
-    HydrogenAtoms,
+    AtomicMass,
+    AtomicPolarisability,
     AtomInRingOfSize,
-    LipinskiDonor,
+    ExplicitValence,
+    Hybridization,
+    HydrogenAtoms,
     LipinskiAcceptor,
+    LipinskiDonor,
     PaulingElectronegativity,
     SandersonElectronegativity,
-    VDWRadius,
-    AtomicPolarisability,
-    Hybridization,
-    TotalValence,
-    ExplicitValence,
-    AtomicMass,
     TotalDegree,
+    TotalValence,
+    VDWRadius,
 )

naglmbis/features/atom.py

@@ -1,11 +1,10 @@
-from typing import Optional, Literal
+from typing import Literal, Optional
 
 import torch
 from nagl.features import AtomFeature, one_hot_encode, register_atom_feature
 from openff.toolkit.topology import Molecule
-
+from pydantic import Extra, Field, dataclasses
 from rdkit import Chem
-from pydantic import Field, dataclasses, Extra
 
 
 @dataclasses.dataclass(config={"extra": Extra.forbid})

naglmbis/models/__init__.py

@@ -1,2 +1,2 @@
 from naglmbis.models.base_model import MBISGraphModel
-from naglmbis.models.models import load_charge_model, CHARGE_MODELS
+from naglmbis.models.models import CHARGE_MODELS, load_charge_model

naglmbis/models/base_model.py

@@ -4,8 +4,8 @@
 from typing import Dict, List, Literal, Optional
 
 import torch
-from nagl.training import DGLMoleculeLightningModel
 from nagl.molecules import DGLMolecule
+from nagl.training import DGLMoleculeLightningModel
 from rdkit import Chem
 
 

naglmbis/models/models.py

@@ -1,10 +1,10 @@
+import pathlib
 from typing import Literal
 
-from naglmbis.models.base_model import MBISGraphModel
-from naglmbis.utils import get_model_weights
-import pathlib
 import torch
 
+from naglmbis.models.base_model import MBISGraphModel
+from naglmbis.utils import get_model_weights
 
 charge_weights = {
     "nagl-v1-mbis": {"checkpoint_path": "nagl-v1-mbis.ckpt"},

naglmbis/plugins/bccs.py

@@ -1,6 +1,6 @@
 # a file to track bcc models
-from typing_extensions import Literal
 from openff.toolkit.typing.engines.smirnoff import ForceField
+from typing_extensions import Literal
 
 # Model fit with nagl-v1 charges and nagl-v1 volumes with no polar h Rfree
 # list of smirks and charge corrections

naglmbis/plugins/plugins.py

@@ -9,13 +9,13 @@
     _allow_only,
     _NonbondedHandler,
 )
+from openmm import unit
 from qubekit.charges import MBISCharges
 from qubekit.molecules import Ligand
 
 from naglmbis.models import load_charge_model, load_volume_model
+from naglmbis.plugins.bccs import bcc_force_fields, load_bcc_model
 from naglmbis.plugins.trained_models import trained_models
-from naglmbis.plugins.bccs import load_bcc_model, bcc_force_fields
-from openmm import unit
 
 
 class NAGLMBISHandler(_NonbondedHandler):