diff --git a/.gitignore b/.gitignore index a61da04..eb1ab5d 100644 --- a/.gitignore +++ b/.gitignore @@ -1,5 +1,8 @@ notebooks/_*.ipynb +# vscode +.vscode + # jupyter MANIFEST build diff --git a/molexpress/datasets/encoders.py b/molexpress/datasets/encoders.py index 2850a5b..7743c52 100644 --- a/molexpress/datasets/encoders.py +++ b/molexpress/datasets/encoders.py @@ -1,7 +1,6 @@ from __future__ import annotations import numpy as np -from rdkit import Chem from molexpress import types from molexpress.datasets import featurizers diff --git a/molexpress/layers/__init__.py b/molexpress/layers/__init__.py index fe99911..d48b332 100644 --- a/molexpress/layers/__init__.py +++ b/molexpress/layers/__init__.py @@ -1,4 +1,4 @@ -from molexpress.layers.base_layer import BaseLayer -from molexpress.layers.gcn_conv import GCNConv -from molexpress.layers.gin_conv import GINConv -from molexpress.layers.readout import Readout +from molexpress.layers.base_layer import BaseLayer as BaseLayer +from molexpress.layers.gcn_conv import GCNConv as GCNConv +from molexpress.layers.gin_conv import GINConv as GINConv +from molexpress.layers.readout import Readout as Readout