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Laumalo rotamers #4

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Laumalo rotamers #4

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c3d7165
Move data files
martimunicoy Aug 4, 2020
783fa85
Merge branch 'master' of https://github.com/martimunicoy/offpele-benc…
martimunicoy Aug 4, 2020
c8de274
Updated files
laumalo Aug 5, 2020
64670cc
Updated files
laumalo Aug 5, 2020
52e9505
Merge branch 'master' into laumalo-rotamers
martimunicoy Aug 7, 2020
c904357
Fixes after merge conflicts
martimunicoy Aug 7, 2020
5ebe832
Fix plop_set PDB atom names
martimunicoy Aug 7, 2020
12945e7
Add some templates for PlopRotTemp and offpele
martimunicoy Aug 7, 2020
39e19e7
Fix conflicts from previous merge
martimunicoy Aug 7, 2020
3a19749
Complete missing parts in rotamer tests
martimunicoy Aug 7, 2020
66f1ee6
Fix wrong path
martimunicoy Aug 7, 2020
a6147c8
Update utils.py
laumalo Aug 7, 2020
2e7e680
Update plop set templates
martimunicoy Aug 8, 2020
ed6f2b6
Merge branch 'laumalo-rotamers' of https://github.com/martimunicoy/of…
martimunicoy Aug 8, 2020
76bfeb9
Handle files with context
martimunicoy Aug 8, 2020
cc03f01
Merge branch 'laumalo-rotamers' of https://github.com/martimunicoy/of…
martimunicoy Aug 8, 2020
6f41875
Merge branch 'laumalo-rotamers' of https://github.com/martimunicoy/of…
martimunicoy Aug 8, 2020
0f961ed
Update plop_set templated
martimunicoy Aug 8, 2020
7bd6b9a
Add general scripts
martimunicoy Aug 10, 2020
5b49974
Add rotamer analysis to repo
martimunicoy Aug 24, 2020
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Add some templates for PlopRotTemp and offpele
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@martimunicoy
martimunicoy committed Aug 7, 2020
commit 12945e77874c2d508e0d3642811a6011bb0af97f
8 changes: 8 additions & 0 deletions benchmarks/data/plop_set/PlopRotTemp_templates/1/LIG.rot.assign
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rot assign res LIG &
sidelib FREE10 _C9_ _N1_ &
sidelib FREE10 _C7_ _C16 &
newgrp &
sidelib FREE30 _N3_ _C5_ &
sidelib FREE30 _C5_ _C19 &
sidelib FREE30 _C5_ _C20 &
sidelib FREE30 _C19 _C28 &
1,038 changes: 1,038 additions & 0 deletions benchmarks/data/plop_set/PlopRotTemp_templates/1/ligz
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16 changes: 16 additions & 0 deletions benchmarks/data/plop_set/PlopRotTemp_templates/10/LIG.rot.assign
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rot assign res LIG &
sidelib FREE10 _C3_ _O3_ &
newgrp &
sidelib FREE10 _C5_ _C6_ &
sidelib FREE10 _C6_ _C7_ &
newgrp &
sidelib FREE30 _C5_ _C9_ &
sidelib FREE30 _C9_ _C10 &
sidelib FREE30 _C10 _C11 &
newgrp &
sidelib FREE10 _C17 _C18 &
newgrp &
sidelib FREE30 _C24 _N1_ &
sidelib FREE30 _N1_ _S1_ &
sidelib FREE30 _S1_ _C26 &
sidelib FREE30 _C28 _C31 &
1,134 changes: 1,134 additions & 0 deletions benchmarks/data/plop_set/PlopRotTemp_templates/10/ligz
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7 changes: 7 additions & 0 deletions benchmarks/data/plop_set/PlopRotTemp_templates/100/LIG.rot.assign
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rot assign res LIG &
sidelib FREE30 _C7_ _C6_ &
sidelib FREE30 _C3_ _S1_ &
sidelib FREE30 _S1_ _N2_ &
newgrp &
sidelib FREE10 _N1_ _C8_ &
sidelib FREE10 _C8_ _C9_ &
477 changes: 477 additions & 0 deletions benchmarks/data/plop_set/PlopRotTemp_templates/100/ligz
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7 changes: 7 additions & 0 deletions benchmarks/data/plop_set/PlopRotTemp_templates/101/LIG.rot.assign
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Original file line number Diff line number Diff line change
@@ -0,0 +1,7 @@
rot assign res LIG &
sidelib FREE30 _C7_ _C6_ &
sidelib FREE30 _C3_ _S1_ &
sidelib FREE30 _S1_ _N2_ &
newgrp &
sidelib FREE10 _N1_ _C8_ &
sidelib FREE10 _C8_ _C9_ &
477 changes: 477 additions & 0 deletions benchmarks/data/plop_set/PlopRotTemp_templates/101/ligz
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7 changes: 7 additions & 0 deletions benchmarks/data/plop_set/PlopRotTemp_templates/102/LIG.rot.assign
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Original file line number Diff line number Diff line change
@@ -0,0 +1,7 @@
rot assign res LIG &
sidelib FREE30 _C7_ _C6_ &
sidelib FREE30 _C3_ _S1_ &
sidelib FREE30 _S1_ _N2_ &
newgrp &
sidelib FREE10 _N1_ _C8_ &
sidelib FREE10 _C8_ _C9_ &
477 changes: 477 additions & 0 deletions benchmarks/data/plop_set/PlopRotTemp_templates/102/ligz
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7 changes: 7 additions & 0 deletions benchmarks/data/plop_set/PlopRotTemp_templates/103/LIG.rot.assign
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Original file line number Diff line number Diff line change
@@ -0,0 +1,7 @@
rot assign res LIG &
sidelib FREE30 _C7_ _C6_ &
sidelib FREE30 _C3_ _S1_ &
sidelib FREE30 _S1_ _N2_ &
newgrp &
sidelib FREE10 _N1_ _C8_ &
sidelib FREE10 _C8_ _C9_ &
477 changes: 477 additions & 0 deletions benchmarks/data/plop_set/PlopRotTemp_templates/103/ligz
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7 changes: 7 additions & 0 deletions benchmarks/data/plop_set/PlopRotTemp_templates/104/LIG.rot.assign
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Original file line number Diff line number Diff line change
@@ -0,0 +1,7 @@
rot assign res LIG &
sidelib FREE30 _C7_ _C6_ &
sidelib FREE30 _C3_ _S1_ &
sidelib FREE30 _S1_ _N2_ &
newgrp &
sidelib FREE10 _N1_ _C8_ &
sidelib FREE10 _C8_ _C9_ &
477 changes: 477 additions & 0 deletions benchmarks/data/plop_set/PlopRotTemp_templates/104/ligz
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Large diffs are not rendered by default.

7 changes: 7 additions & 0 deletions benchmarks/data/plop_set/PlopRotTemp_templates/105/LIG.rot.assign
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Original file line number Diff line number Diff line change
@@ -0,0 +1,7 @@
rot assign res LIG &
sidelib FREE30 _C7_ _C6_ &
sidelib FREE30 _C3_ _S1_ &
sidelib FREE30 _S1_ _N2_ &
newgrp &
sidelib FREE10 _N1_ _C8_ &
sidelib FREE10 _C8_ _C9_ &
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