add: merging of mol2 files w/ atom deletion & bond formation #273
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Codecov Report
Additional details and impacted files@@ Coverage Diff @@
## master #273 +/- ##
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- Coverage 61.97% 61.64% -0.34%
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Files 281 282 +1
Lines 29219 29394 +175
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+ Hits 18108 18119 +11
- Misses 11111 11275 +164
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added 8 commits
October 25, 2023 15:18
mod: switch to mmff94 as uff just crashes :) add: typing & docstrings in merge_mol2.py
to easily increase the molecular radius add: call rotate_inplace in merge.py mod: greatly increase strenght of HardSphere calculator in step 4
mod: new argument to control printing of opt-progress add: tests for merge_with_frozen_geom() and merge_mol2_geoms()
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