Add oxane #1
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Separated SelectConfiguration.py into two separate Python scripts. CalculateHR.py calculates Hill-Reilly angles for ligands. CompareHR.py compares ligands' HR angles to HR angles of standard conformation (cyclohexane, cyclopentane, benzene or oxane) and selects conformation of a ligand.
victoria-dos
previously requested changes
Jul 22, 2025
HelperModule/Ring.py
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| case Ring.CYCLOPENTANE: | ||
| return 'cyclopent' | ||
| case Ring.OXANE: | ||
| return 'pyran' |
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name_substring for oxane should also include "oxan"; otherwise, potential structures are lost
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Fixed a bug that precluded having NMR structures in the results.
…idation into add-oxane
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