In deepchem the MultitaskClassifier model has 6 acceptable featurizer:
CircularFingerprint
RDKitDescriptors
CoulombMatrixEig
RdkitGridFeaturizer
BindingPocketFeaturizer
ElementPropertyFingerprint
CircularFIngerprint was selected for this model.
Further Discussion here #8
Changes made
Model retrained on the original author's method but without mol2vec + MOE featuization.
Status
The model utilizes a PyTorch backend,I faced some difficulties in getting PyTorch to install on Ersilia, causing compatibility issues and dependencies conflict, finally resolved this by making use of the conda-forge channel.
Description
In deepchem the MultitaskClassifier model has 6 acceptable featurizer:
CircularFIngerprint was selected for this model.
Further Discussion here #8
Changes made
Model retrained on the original author's method but without mol2vec + MOE featuization.
Status
The model utilizes a PyTorch backend,I faced some difficulties in getting PyTorch to install on Ersilia, causing compatibility issues and dependencies conflict, finally resolved this by making use of the conda-forge channel.