Closed fgrunewald closed 5 months ago
This is the first draft of the squash bonding operator. The logic is to simply keep the atoms first and put a bond between them as per the usual workflow. In the end, they get squashed, and the fragment graphs as well as fragment IDs updated.
This is the first draft of the squash bonding operator. The logic is to simply keep the atoms first and put a bond between them as per the usual workflow. In the end, they get squashed, and the fragment graphs as well as fragment IDs updated.