A powerful and flexible machine learning platform for drug discovery
TorchDrug TorchDrug is a PyTorch-based machine learning toolbox designed for several purposes. Easy implementation of graph operations in a PyTorchic style with GPU support Being friendly to practioners with minimal knowledge about drug discovery Rapid prototyping of machine learning research Installation TorchDrug is compatible with Python >= 3.5 and PyTorch >= 1.4.0. From Conda conda install -c milagraph -c conda-forge torchdrug From Source TorchDrug depends on rdkit, which is only available via conda.You can install rdkit with the following line. […]
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