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

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2 tasks

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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bug

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timbernat commented Oct 18, 2024

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 self-assigned this

timbernat added the bug label

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