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.

Sign up for GitHub

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

Jump to bottom

Added a species constraint for the max number of rings fused together #2606

Open
wants to merge 6 commits into
base: main
Choose a base branch
from
Open

Added a species constraint for the max number of rings fused together #2606

wants to merge 6 commits into from
+41 −10

Commits on May 2, 2024

  1. Removed maximumIsotopicAtoms from the documentation and examples 

    This feature was never merged into main and causes RMG to crush if specified
Also removed here from the rmg2to3 script
    @alongd
    alongd committed May 2, 2024
    Configuration menu
    Copy the full SHA
    cdb78bc View commit details
    Browse the repository at this point in the history

  2. Added the maximumAdditionalFusedRings constraint to the docs

    @alongd
    alongd committed May 2, 2024
    Configuration menu
    Copy the full SHA
    2250b7c View commit details
    Browse the repository at this point in the history

  3. Added get_ring_count_in_largest_fused_ring_system() to Molecule

    @alongd
    alongd committed May 2, 2024
    Configuration menu
    Copy the full SHA
    6e59201 View commit details
    Browse the repository at this point in the history

  4. Tests: Molecule.get_ring_count_in_largest_fused_ring_system()

    @alongd
    alongd committed May 2, 2024
    Configuration menu
    Copy the full SHA
    053aaf7 View commit details
    Browse the repository at this point in the history

  5. Minor: Style modification in constraints.py

    @alongd
    alongd committed May 2, 2024
    Configuration menu
    Copy the full SHA
    ced9149 View commit details
    Browse the repository at this point in the history

  6. Added the maximumFusedRings species constraint

    @alongd
    alongd committed May 2, 2024
    Configuration menu
    Copy the full SHA
    656d684 View commit details
    Browse the repository at this point in the history