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primaryodors / primarydock

PrimaryOdors.org molecular docker.
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Bond reciprocity #442

Closed primaryodors closed 1 month ago

primaryodors commented 1 month ago

Addresses #423 the atom pointers not always pointing to the right atoms.

Also renames the atom pointers of the Bond class to atom1, atom2.

primaryodors commented 1 month ago

All tests succeeding. 🟩