 Alexander Rose
|
21a0684353
wip, interactions refiners
|
%!s(int64=5) %!d(string=hai) anos |
|
Alexander Rose
|
3601955433
wip, interactions, various fixes
|
%!s(int64=5) %!d(string=hai) anos |
|
Alexander Rose
|
d91483c485
implemented areFeaturesWithinDistanceSq
|
%!s(int64=5) %!d(string=hai) anos |
|
Alexander Rose
|
8b3d07906f
wip, refactored refineInteractions, added weakHydrogenBondsRefiner
|
%!s(int64=5) %!d(string=hai) anos |
|
Alexander Rose
|
5f8a4b6be4
better types for IntAdjacencyGraph and GridLookup3D
|
%!s(int64=5) %!d(string=hai) anos |
|
Alexander Rose
|
f8ff919787
wip, interactions, fix hydrogen bond distance test
|
%!s(int64=5) %!d(string=hai) anos |
|
Alexander Rose
|
6dfe975fc7
wip, interactions refinement
|
%!s(int64=5) %!d(string=hai) anos |
|
Alexander Rose
|
2650f8d3dd
wip, renamed links to contacts for interactions
|
%!s(int64=5) %!d(string=hai) anos |
|
Alexander Rose
|
f172b6ceaa
wip, interactions
|
%!s(int64=5) %!d(string=hai) anos |
|
Alexander Rose
|
8086af1bf7
impoved SetUtils
|
%!s(int64=5) %!d(string=hai) anos |
|
Alexander Rose
|
5813840e17
wip, interactions
|
%!s(int64=5) %!d(string=hai) anos |
|
Alexander Rose
|
e2d595394a
wip, interactions
|
%!s(int64=5) %!d(string=hai) anos |
|
Alexander Rose
|
9b24e6fb1f
add rings selection to UI
|
%!s(int64=5) %!d(string=hai) anos |
|
Alexander Rose
|
0f33144935
wip, various nci fixes and tweaks
|
%!s(int64=5) %!d(string=hai) anos |
|
Alexander Rose
|
6d384166d5
fix, rings must have at least three elements
|
%!s(int64=5) %!d(string=hai) anos |
|
Alexander Rose
|
8b766dc242
tweak, use Box3D.size
|
%!s(int64=5) %!d(string=hai) anos |
|
Alexander Rose
|
1fa64c836c
wip, charged interactions
|
%!s(int64=5) %!d(string=hai) anos |
|
Alexander Rose
|
af700c1481
wip, refactored interaction computation
|
%!s(int64=5) %!d(string=hai) anos |
|
Alexander Rose
|
7dcf16cd97
wip, interactions, halogen bonds
|
%!s(int64=5) %!d(string=hai) anos |
|
Alexander Rose
|
f86b46076c
wip, interactions & valence-model label providers
|
%!s(int64=5) %!d(string=hai) anos |
|
Alexander Rose
|
6fe58d7b73
wip, various interactions computation fixes
|
%!s(int64=5) %!d(string=hai) anos |
|
Alexander Rose
|
8c2a4b5cae
fix unitTransforms reset with complex representation
|
%!s(int64=5) %!d(string=hai) anos |
|
Alexander Rose
|
b2c31f5166
fix unit instance marking
|
%!s(int64=5) %!d(string=hai) anos |
|
Alexander Rose
|
0f4d0ff986
wip, interactions, features in invariant space
|
%!s(int64=5) %!d(string=hai) anos |
|
Alexander Rose
|
2b73f9cafd
improved hbond param handling
|
%!s(int64=5) %!d(string=hai) anos |
|
Alexander Rose
|
a86438a265
wip, interactions & hydrogen bonds
|
%!s(int64=5) %!d(string=hai) anos |
|
Alexander Rose
|
c0b5102d31
bonds tweaks
|
%!s(int64=5) %!d(string=hai) anos |
|
Alexander Rose
|
feab3a38f9
add unit kind helpers to Structure
|
%!s(int64=5) %!d(string=hai) anos |
|
Alexander Rose
|
b1fb9c5c47
renamed 'structure-element-index' to 'unit-element-index'
|
%!s(int64=5) %!d(string=hai) anos |
|
Alexander Rose
|
9fb65f46a1
wip, bond compute todos
|
%!s(int64=5) %!d(string=hai) anos |
