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Implicit CMILES #166

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jthorton opened this issue Sep 24, 2021 · 0 comments
Open

Implicit CMILES #166

jthorton opened this issue Sep 24, 2021 · 0 comments

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@jthorton
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QCSubmit is producing implicit hydrogen CMILES which then fail reconstruction as every atom is not tagged. This should be caught or fixed if possible at the time of generation. There are examples of this in the industry benchmark set on qcarchive.
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@jthorton