Selected edges are shown below with both ligands drawn side by side. The warm highlight is the soft-core region that changes during the transformation; the cool highlight is the common core that stays fixed.
16
Ligands
44
Edges
11
Repaired
0
Rejected
optimal
Planner
Unmet constraints
the design contains 2 bridge(s) -- edge(s) no cycle checks: ['ejm31~ejm48', 'ejm31~ejm49']; raise n_edges to let the criterion buy its way out of them
edges_per_ligand=2 unmet for 2 ligand(s): ['ejm48', 'ejm49']; the design criterion, not the degree target, decides selection here
Diagnostics
Network-level metrics. Machine time is estimated from published per-edge measurements and is a report only -- it played no part in choosing these edges.
Metric
Value
Total cost
221.039 scorer units
Estimated machine time
174.7 GPU-hours (about $69.87)
Mean cost per edge
5.024
Degree
min 1 · mean 5.50 · max 13
Isolated ligands
none
Diameter
3
Short cycles
205 of length ≤ 4
Robustness
91% of 100 trials stay connected at 5% edge failure; 15.9 ligands retained on average
44 edges over 16 ligands is 1 below the n*ln(n) precision floor of 45 (Pitman 2023). Below that floor precision degrades faster as the series grows; raise --edges-per-ligand or --n-edges to buy it back.
Network
Thicker edges are cheaper. Hollow red nodes are unconnected. Click a network edge or the index below to jump to its transformation card.
(orientation flipped: sides below refer to ejm43~ejm54)
closure: normalised raw soft-core 6/5 -> 7/6 atoms
initial: 2 soft-core region(s) on side 1, 2 on side 2
iter 1 side 1: bridged 2 regions by demoting 1 atom(s) [34]
iter 1 side 2: bridged 2 regions by demoting 1 atom(s) [30]
iter 1 side 1: absorbed 2 core atom(s) [35, 37] stranded behind the soft-core
iter 1 side 2: absorbed 2 core atom(s) [31, 32] stranded behind the soft-core
final: 1/1 region(s), soft-core 10/9 atom(s)
(orientation flipped: sides below refer to ejm54~ejm55)
initial: 2 soft-core region(s) on side 1, 2 on side 2
iter 1 side 1: bridged 2 regions by demoting 1 atom(s) [30]
iter 1 side 2: bridged 2 regions by demoting 1 atom(s) [29]
iter 1 side 1: absorbed 2 core atom(s) [31, 32] stranded behind the soft-core
iter 1 side 2: absorbed 2 core atom(s) [30, 31] stranded behind the soft-core
final: 1/1 region(s), soft-core 9/5 atom(s)
initial: 3 soft-core region(s) on side 1, 3 on side 2
iter 1 side 1: bridged 3 regions by demoting 1 atom(s) [19] [steiner:approximate]
iter 1 side 2: bridged 3 regions by demoting 1 atom(s) [19] [steiner:approximate]
final: 1/1 region(s), soft-core 4/13 atom(s)
initial: 2 soft-core region(s) on side 1, 2 on side 2
iter 1 side 1: bridged 2 regions by demoting 1 atom(s) [19]
iter 1 side 2: bridged 2 regions by demoting 1 atom(s) [19]
iter 1 side 1: absorbed 4 core atom(s) [31, 32, 33, 34] stranded behind the soft-core
iter 1 side 2: absorbed 4 core atom(s) [37, 38, 39, 40] stranded behind the soft-core
final: 1/1 region(s), soft-core 7/13 atom(s)
initial: 2 soft-core region(s) on side 1, 2 on side 2
iter 1 side 1: bridged 2 regions by demoting 1 atom(s) [19]
iter 1 side 2: bridged 2 regions by demoting 1 atom(s) [19]
iter 1 side 1: absorbed 1 core atom(s) [29] stranded behind the soft-core
iter 1 side 2: absorbed 1 core atom(s) [29] stranded behind the soft-core
final: 1/1 region(s), soft-core 10/11 atom(s)