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This reconstitution approach ascertained the connectivity of the atoms and allowed for ring closures.
It was found that aromatization proceeds via both 1,6 and 1,5 ring closures.
Most of these rejected SMILES are due to the wrong encoding of Cis/Trans double bond stereochemistry at ring closures.
This caused some confusion in the implementation and interpretation of corner cases, for example the handling of cis/trans bond symbols at ring closures.
These so-called bioisosteric replacements [1] comprise simple exchanges of terminal atoms as well as more complex structural modifications, such as ring closures or rearrangements of larger fragments.
Other SMILES errors were caused by missing ring closures, unclosed parentheses, hydrogens and non-organic atoms outside square brackets and so on.
Similar(44)
Instead, speciation around the ring occurs before ring closure as good genotypes become locally dominant.
Addition of the ethoxide gives 8e-1 as the first intermediate, followed by ring closure to 8e-2[16] 8e-2[16]
The lowest straightness ratio arises when a suspended nanotube forms ring closure [55].
Square brackets '[' and ']' with an enclosed number which follow a fragment indicating a ring closure. 5.
It catalyses a multistep ring closure reaction yielding PNP and inorganic phosphate (Pi).
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com