Interaction Resolution / Culling - Githubissues

mwinokan / HIPPO

Hit Interaction Profiling for Procurement Optimisation

https://hippo.winokan.com

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Interaction Resolution / Culling #121

Closed mwinokan closed 1 month ago

mwinokan commented 1 month ago

H-Bonds

[x] pick shortest distance per acceptor/donor
[ ] angles (needs hydrogen position)?
[x] ProLIF: d <=3.5
[ ] ProLIF: <HD_vec, HA_vec> in set [130,180]

Hydrophobic

[x] Resolve lumped first?
[x] Shortest distance
[x] ProLIF: d <= 4.5

Electrostatic

[x] Shortest distance?
[x] ProLIF: d <= 4.5

pi-stacking

[x] Shortest distance?
[ ] Angles?
[x] ProLIF: (stack) centroids d <= 6.0
[x] ProLIF: (stack) minimum d <= 3.8
[x] ProLIF: (stack) normal angle in set [0,90]
[x] ProLIF: (face2face) centroids d <= 4.5
[x] ProLIF: (face2face) minimum d <= 3.8
[x] ProLIF: (face2face) normal angle in set [0,40]
[x] ProLIF: (edge2face) centroids d <= 6.0
[x] ProLIF: (edge2face) minimum d <= 3.8
[x] ProLIF: (edge2face) normal angle in set [50,40]

pi-cation

[x] Shortest distance
[x] Angles?
[x] ProLIF: <n_vec, ctd_vec->cation> in set [0,30]
[x] ProLIF: d <=4.5

Halogen bond?

Metal bond?

mwinokan commented 1 month ago

Tested with FatA and implemented