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Added GuacaMol Dataset to torchdrug #59

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@adiv5 adiv5 commented Dec 22, 2021

This request involves use of GuacaMol's Benchmarking dataset(link) and I have implemented it into torchdrug. I have used guacamol's pip package to download and process the smiles to CSV .
There is an alternative available too, where this repo provides a csv version of guacamol directly , let me know if we can use that instead.

PS: This is My First Open Source Contribution, so I am open to feedback and help

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