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give options to block pockets for RASPA runs #400

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kjappelbaum opened this issue Nov 25, 2022 · 0 comments

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enhancement featurization good first issue

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kjappelbaum commented Nov 25, 2022 •

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i still think it shouldn't default to this, because it makes it more expensive
but there should be the option to run zeo++ first to block the pockets

kjappelbaum added enhancement good first issue featurization labels

kjappelbaum pinned this issue

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