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SMILES parse issue: numbers only work with already-bonded atoms. #4

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electronicsbyjulie opened this issue May 24, 2022 · 0 comments
Open

SMILES parse issue: numbers only work with already-bonded atoms. #4

electronicsbyjulie opened this issue May 24, 2022 · 0 comments
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bug Something isn't working. low priority Not a show stopper, but should be addressed.

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For example:

$ ./mol_assem_test C1.C2.C12

The resulting .sdf has all three carbons at [0,0,0] and all hydrogens' xyz coordinates as nan.

The following works more as anticipated, except for the ring being distorted due to an unrelated issue:

$ ./mol_assem_test C1CC1
@electronicsbyjulie electronicsbyjulie added bug Something isn't working. low priority Not a show stopper, but should be addressed. labels May 24, 2022
@electronicsbyjulie electronicsbyjulie mentioned this issue May 24, 2022
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