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

Set number of "unique" atom types #75

Open
gasevic opened this issue Nov 12, 2024 · 1 comment
Open

Set number of "unique" atom types #75

gasevic opened this issue Nov 12, 2024 · 1 comment
Assignees
Labels
enhancement New feature or request

Comments

@gasevic
Copy link
Collaborator

gasevic commented Nov 12, 2024

Since many different atom types can be introduced in the generation, the outcome can be just a collection of single atoms. Therefore, it would be helpful to restrict the generator to a fixed number of unique atom types so that more atoms have the same atom type.

This could easily be implemented to the .toml file. E.g:

max_num_atoms = 20
unique_atom_types = 4

This could lead to the molecule: C5H10I2Cl3

@gasevic gasevic added the enhancement New feature or request label Nov 12, 2024
@marcelmbn marcelmbn self-assigned this Dec 14, 2024
@marcelmbn
Copy link
Member

Good idea! Should be simple. The only things to keep in mind during implementation:

  • contradiction with the element_composition (too many different atoms expected)
  • contradiction with max_num_atoms (if lower than unique_atom_types)
  • contradiction with fixed_composition (unique_atom_types would be pointless anyway)

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
enhancement New feature or request
Projects
None yet
Development

No branches or pull requests

2 participants