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v1.3.0-beta

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@pumken pumken released this 27 Mar 01:40
v1.3.0-beta
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1.3.0-beta

A new UI has been created! This provides slightly more information than the previous UI. It has text wrapping so extremely long molecule names don't break the entire grid when it exceeds some number of characters.

Branches have been mostly implemented! The primary chain identifier and the carbon chain index correction algorithm have been updated to account for the added complexity of branch naming. Because of how error-prone and untested this version is, it has been set as a pre-release.

I could not find a definitive source on how to precisely identify and number the parent chain, so the rules implemented in this release have been taken from this Wikipedia article accessed today (26 Mar 2023). In summary, the parent chain ChemCreator identifies is, in order of precedence:

  1. the one with the most occurrences of the primary functional group (which appears in the suffix).
  2. the one with the most occurrences of multiple bonds, regardless of type.
  3. the longest.
  4. the one with the most occurrences of non-primary functional groups (which appear in the prefix).
  5. the one with the most single bonds (not yet implemented yet).
  6. randomly selected.

Carbon chain indices should begin such that, in order of precedence:

  1. the primary functional group has the lowest locant1 sequence.
  2. multiple bonds have the lowest locant sequences starting with double bonds.2
  3. non-primary functional groups have the lowest locant sequences in alphabetical order.

If anyone finds the actual IUPAC rules, please let me know.

What's Changed

Full Changelog: v1.2.1...v1.3.0-beta

  1. A locant is a number specifying the index of the carbon to which a given functional group is attached in the chain. For example, in "1,1-dichloropropane," the numbers "1,1" are the locants, indicating that the chloro groups are attached to the first carbon in the chain. ↩

  2. For example, the name "hex-2-en-4-yne" will always be given precedence over "but-4-en-2-yne". ↩

Contributors

pumken
Assets 2
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