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Fix typo in t56 #89

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bannanc opened this issue Apr 8, 2019 · 1 comment
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Fix typo in t56 #89

bannanc opened this issue Apr 8, 2019 · 1 comment

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@bannanc
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bannanc commented Apr 8, 2019

This SMIRKS "[!1:1]-[#7X4,#7X3:2]-[#6X4;r3:3]-[*:4]" should be "[!#1:1]-[#7X4,#7X3:2]-[#6X4;r3:3]-[*:4]". The first means not an isotope with mass 1 (!1), but we want to catch all hydrogens so it should be !#1. This was raised on openforcefield issue#247.
@bannanc bannanc mentioned this issue Apr 12, 2019
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@j-wags
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j-wags commented Jun 25, 2019

This issue has been resolved in PR #90.

@j-wags j-wags closed this as completed Jun 25, 2019
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@bannanc @j-wags