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Alignment issues in Macrocyles from two building blocks.

See original GitHub issue

When making a Macrocycle from only two building blocks, there is no handling of edge assignment when both edges are on the same position (calculated in Macrocyle.py on init based on the number of bbs in the chain).

MWE on my machine shows crossing bonds:

import stk

bb1 = stk.BuildingBlock(
    'BrCCOCc1ccc(COCCBr)cc1',
    functional_groups=[stk.BromoFactory()],
)
bb2 = stk.BuildingBlock(
    'BrCOBr',
    functional_groups=[stk.BromoFactory()],
)
macrocycle = stk.ConstructedMolecule(
    topology_graph=stk.macrocycle.Macrocycle(
        building_blocks=(bb1, bb2),
        repeating_unit='AB',
        num_repeating_units=1,
    )
)
macrocycle.write('macrocycle.mol')

Issue Analytics

  • State:open
  • Created 2 years ago
  • Comments:9 (5 by maintainers)

github_iconTop GitHub Comments

1reaction
lukasturcanicommented, May 19, 2021

Your second issue is probably a duplicate of #15

0reactions
andrewtarziacommented, May 20, 2021

Done!

Read more comments on GitHub >

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