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in training, ORD identifiers text should be a subset of procedure_details #12

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qai222 opened this issue Aug 13, 2023 · 0 comments
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qai222 commented Aug 13, 2023

Describe the bug
Compound names (more often in outcomes) cannot be found in procedure_details but exist in the reaction message.

  1. We may wan to exclude these entries in fine-tuning, and/or
  2. in evaluation, ignore these fields

Additional context

ord-18d5da8321a4460d8bd1850f622bad39
The target compound (1.45 g) was obtained as a white powder by carrying out the reaction and the post-treatment according to Reference example 2 using ethyl 2-(4-fluorophenoxy)-3-(4-hydroxyphenyl)propionate (1.8 g) obtained from Reference example 25(b), sodium hydride (55%, 271 mg), and 2-[[1-(4′-fluoro-4-biphenylyl)ethylidene]aminoxy]ethyl methanesulfonate (2.14 g) obtained from Reference example 26(b).

<outcome compound in ORD>
Ethyl 3-[4-[2-[[1-(4′-fluoro-4-biphenylyl)ethylidene]aminoxy]ethoxy]phenyl]-2-(4-fluorophenoxy)propionate 

<outcome compound inferred>
compound
@qai222 qai222 self-assigned this Aug 13, 2023
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