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Protein/Ligand Preparation for Docking #3

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rbharath opened this issue Mar 22, 2020 · 0 comments
Open

Protein/Ligand Preparation for Docking #3

rbharath opened this issue Mar 22, 2020 · 0 comments

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@rbharath
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This repo is intended to start where deepchem.dock left off. It's factored into a separate repo to allow for more flexibility in maintaining a separate codebase that handles issues with docking.

One thing we'll need to get right in this repo is having robust protein/ligand preparation for docking. This is a complex issue with lots of factors to consider. This old DeepChem issue has a good amount of discussion: deepchem/deepchem#368

Let's continue the conversation here.

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