Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Configuration Section #7

Closed
rapodaca opened this issue Sep 25, 2021 · 0 comments
Closed

Configuration Section #7

rapodaca opened this issue Sep 25, 2021 · 0 comments

Comments

@rapodaca
Copy link
Owner

Anything other than four-coordinate tetrahedral configuration is not supported.

It might be necessary to introduce atom index as a property in the Constitution section, for use here and in Conformation.

  • relative arrangement of neighbors in space
  • template-based system
    • Clockwise or Counterclockwise
  • atomic property
  • model
    • sight along edge with lowest index, toward central atom
      • determine the order of edge indexes
      • clockwise or counterclockwise
      • virtual hydrogen counts as edge with lowest index
  • limitations
    • can not represent sulfoxide configuration
  • operations
    • swaps and their effect on parity
      • virtual hydrogen <-> neighbor hydrogen
      • two neighbors
  • examples
    • cyclic, acyclic
    • allene, cumulene
    • include errors
      • degree != 4
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

No branches or pull requests

1 participant