local Version

[steto123]

I have some problems to run cascade as local instance. I have cloned the github repo and install the given requirements. Now i run the notebook in the directory CASCADE/cascade-Jupyternotebook-SMILES/models
but there are some errors running the first cell

---

ImportError Traceback (most recent call last)
Cell In[2], line 4
2 import numpy as np
3 from rdkit import Chem
----> 4 from nfp.preprocessing import MolAPreprocessor, GraphSequence
6 import keras
7 import keras.backend as K

File E:\cascade\CASCADE\cascade-Jupyternotebook-SMILES\models\nfp_init_.py:1
----> 1 from .layers import *
2 from .models import *
4 custom_layers = {
5 'MessageLayer': MessageLayer,
6 'EdgeNetwork': EdgeNetwork,
(...)
14 'masked_mean_squared_error': masked_mean_squared_error
15 }

File E:\cascade\CASCADE\cascade-Jupyternotebook-SMILES\models\nfp\layers_init_.py:1
----> 1 from .layers import *
2 from .utils import *
3 from .wrappers import *

File E:\cascade\CASCADE\cascade-Jupyternotebook-SMILES\models\nfp\layers\layers.py:1
----> 1 from keras.engine import Layer
3 from keras.layers import activations
4 from keras.layers import initializers

ImportError: cannot import name 'Layer' from 'keras.engine' (C:\Users\wotan\anaconda3\lib\site-packages\keras\engine_init_.py)

Can anybody help me?

[shreesowndarya]

Hello,

Please make sure your notebook is in the following location: https://github.com/patonlab/CASCADE so that the paths to invoke nfp is right.

Also please set up an environment using webapp.yml file to have the necessary dependencies such as keras (https://github.com/patonlab/CASCADE/tree/master/cascade-Jupyternotebook-SMILES/models). There error above shows that you don't have the dependency keras which you would have to install.

[steto123]

Hello.

Please excuse the long time I have not thanked you for your quick reply.
Unfortunately, the information you provided did not help me any further. No matter from which directory I start predict_nmr_xyzfile.ipynb, it does not find the module nfp. Even using different variants of the path specification in python does not lead to any success. Furthermore, there also seem to be problems with modules such as keras. The installation of the environment using webapp_env.yml also fails. Apparently some module versions are no longer available.
This is a great pity, because I find CASCADE very interesting. Fortunately, it can still be used online.
Thank you very much for your time and your great work.