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Bypassing reduction to one fragment and instead printing optimized fragments on their own #2

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marcelmbn opened this issue Aug 16, 2024 · 0 comments
Open

Bypassing reduction to one fragment and instead printing optimized fragments on their own #2

marcelmbn opened this issue Aug 16, 2024 · 0 comments
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@marcelmbn
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data-processing Related to steps that do not belong to the core algorithm but only handle the results. enhancement New feature or request
Milestone
v1.0.0

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@marcelmbn
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  • export of optimized fragment molecules after first fragmentation step
  • relevant for thermochemistry benchmarks
@marcelmbn marcelmbn added the enhancement New feature or request label Aug 16, 2024
@marcelmbn marcelmbn added this to the v1.0.0 milestone Aug 16, 2024
@marcelmbn marcelmbn self-assigned this Aug 16, 2024
@marcelmbn marcelmbn added the data-processing Related to steps that do not belong to the core algorithm but only handle the results. label Aug 27, 2024
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@marcelmbn marcelmbn

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data-processing Related to steps that do not belong to the core algorithm but only handle the results. enhancement New feature or request
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v1.0.0
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@marcelmbn