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Command line tool for conformation prediction #2

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simonbray opened this issue Nov 8, 2019 · 2 comments
Open

Command line tool for conformation prediction #2

simonbray opened this issue Nov 8, 2019 · 2 comments

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@simonbray
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Hi, this seems like a very nice project. A colleague and I are interested in developing a command-line tool based on a pre-trained model to predict 3D conformation (e.g. from a SMILES file). Is this something you already thought about, or maybe even already started work on?

ping @anuprulez
@mansimov
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mansimov commented Nov 9, 2019

Hi @simonbray

We haven't thought about this tool! Would be curious to see what comes out of your work on this tool!

@simonbray
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Thanks for the reply @mansimov, will keep you informed!

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@mansimov @simonbray