Files
rdkit/Code/DistGeom
nmaeder 6675315b85 Fix/kminimization (#7535)
* first try

* do over with @greglandrum: fix atomPairs, lower SP angle force constant.

* change test file for 'update parameters from JSON':'ETKDGv2'

* adapt length to fix

* remove overwritten random seed

* adapt test files to changes

* adapt amide test, check with Greg

* fix python tests and remove unused imports

* proposal for new test molecule

* remove double comparison, increase threshold. Check with greg

* remove TODO comments

* remove debugging statements

* same code for both since they are doing the same

* format docstring to make more readable

* remove todo comments

* add indentation to angle param

* adapt doctest to newly generated conformers

* fix test to pass with fewer failures and move mol to mol file for less cluttered test.

* a bit of modernization

* remove cerrs and format correcly

* reverted test to old behavior

* use insert and make force field contribs exception safe

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Co-authored-by: greg landrum <greg.landrum@gmail.com>
2024-07-08 15:29:45 +02:00
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2024-06-26 04:42:33 +02:00
2024-07-08 15:29:45 +02:00
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