Daniil Polykovskiy

3D Molecular Representations Based on the Wave Transform for Convolutional Neural Networks

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> Convolutional neural networks (CNN) have been successfully used to handle three-dimensional data and are a natural match for data with spatial structure such as 3D molecular structures. However, a...

MolToSmiles fails with `Invariant Violation`

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**Configuration:** - RDKit Version: 2020.03.1 - Are you using conda? Yes - If you are using conda, which channel did you install the rdkit from? -c rdkit **Description:** ```{python} from...