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[BUG] AMBER restraint mask needs to match all hydrogens, not just those named H #221

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lohedges opened this issue Dec 8, 2023 · 0 comments · Fixed by #222
Closed

[BUG] AMBER restraint mask needs to match all hydrogens, not just those named H #221

lohedges opened this issue Dec 8, 2023 · 0 comments · Fixed by #222
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bug Something isn't working exscientia Related to work with Exscientia

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lohedges commented Dec 8, 2023

Currently the restraint mask doesn't catch hydrogens named things like HA, HB, etc.
@lohedges lohedges added bug Something isn't working exscientia Related to work with Exscientia labels Dec 8, 2023
lohedges added a commit that referenced this issue Dec 8, 2023
@lohedges
Match all atom names starting with H. [closes #221]
122f9fb
@lohedges lohedges mentioned this issue Dec 8, 2023
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lohedges added a commit that referenced this issue Dec 11, 2023
@lohedges
Merge pull request #222 from OpenBioSim/fix_221
7869803 
Fix issue #221
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Fix issue #221 OpenBioSim/biosimspace
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