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Fix formal charge and stereo handling in monomer spec implementation #27

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timbernat opened this issue Oct 18, 2024 · 0 comments
Open
2 tasks

Fix formal charge and stereo handling in monomer spec implementation #27

timbernat opened this issue Oct 18, 2024 · 0 comments
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@timbernat
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bug Something isn't working priority:medium Moderate urgency, issue has major impacts on some but not most parts of the codebase

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@timbernat
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The current implementation of the monomer fragment specification has a couple known bugs which are intended to be addressed, namely:

  • Adding support for cleanup of implicit formal charge in RDKit aberrations (e.g. “+1” is simplified to just “+”, “+2” to “++”, etc)
  • Adding support for stereochemistry handling (i.e. faithful handling of “@”, “@@”, “\” and “/” primitives)
@timbernat timbernat self-assigned this Oct 18, 2024
@timbernat timbernat added the bug Something isn't working label Oct 18, 2024
@timbernat timbernat added the priority:medium Moderate urgency, issue has major impacts on some but not most parts of the codebase label Dec 12, 2024
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bug Something isn't working priority:medium Moderate urgency, issue has major impacts on some but not most parts of the codebase
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