orthonym.perception.mancude#
Note
Internal API. Names and behaviour may change between releases.
Mancude and ortho-fusion predicates for ring systems (large-polycycle plan, Task 1).
(the Blue Book): ‘ortho-fused’ or ‘ortho- and peri-fused’
polycyclic ring systems “with the maximum number of noncumulative double bonds (mancude)”. A ring system is mancude iff its ring double bonds (on a Kekule structure) form a MAXIMUM matching of the ring atoms that can bear a ring double bond. (:11865): “Two rings that have only two atoms and one bond in common are said to be ortho-fused”.
- orthonym.perception.mancude.max_matching_size(nodes, adj)#
Maximum-cardinality matching size (Edmonds’ blossom algorithm, O(V^3)).
- orthonym.perception.mancude.is_mancude_ring_system(mol, ring_atoms)#
True/False, or None when undecidable (kekulization fails, ring triple bond).
- orthonym.perception.mancude.has_ortho_fused_pair(mol, atoms, min_size=5)#
- orthonym.perception.mancude.count_rings_at_least(mol, atoms, size=5)#
- orthonym.perception.mancude.mancude_fused_core(mol, ring_atoms)#
The candidate fused parent of a bridged fused name:14023): the ring atoms minus the BRIDGE atoms. A bridge atom has only single bonds on a Kekule structure AND spare standard valence for a ring double bond (so a divalent ring O/S, which can never carry one, always stays in the fused parent). A connected group of such atoms is put back when removing it would leave some remaining atom in no ring: that group is a hydro / indicated-hydrogen position of the fused ring (the N-H of 1H-indole, a CH2 of 1H-indene), not a bridge.
- orthonym.perception.mancude.fusion_pin_class(mol, ring_atoms)#
True when (:23710) gives this cage a fusion or bridged-fused PIN: its fused core is mancude:11903) and contains an ortho-fused pair
:11865) of rings with >= 5 members. None = undecidable.