 Alexander Rose
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cb1f52a8f4
index-pairs bonds fixes & improvements, better cif-core bond handling
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vor 4 Jahren |
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David Sehnal
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23b1426567
fix computeIntraUnitBonds from IndexPairBonds
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vor 4 Jahren |
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JonStargaryen
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58e0ba016e
rename to atoms/chem_comp and bonds/chem_comp
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vor 4 Jahren |
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Alexander Rose
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61c63df9e9
ignore H-H index-pair bonds
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vor 5 Jahren |
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Alexander Rose
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a59f6546c5
more comp_id fixes
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vor 5 Jahren |
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Alexander Rose
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bb7d3e075c
change comp_id to be atom property to support micro heterogeneity
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vor 5 Jahren |
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Alexander Rose
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697e9986b4
can't ignore atoms with zero occupancy
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vor 5 Jahren |
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Alexander Rose
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b1ca98e945
ignore atoms with zero occupancy for bond computation
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vor 5 Jahren |
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Alexander Rose
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37ae274fb6
force bond compute for sequence positions with micro-heterogeneity
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vor 5 Jahren |
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David Sehnal
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fb0634a0f4
added semicolons to linting rules
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vor 5 Jahren |
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Alexander Rose
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5a8fd6d518
beter symmetry handling in index-pair bonds
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vor 5 Jahren |
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Alexander Rose
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a1b2de16a3
removed console.log
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vor 5 Jahren |
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Alexander Rose
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2a925cdd6a
tweaked bond calc
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vor 5 Jahren |
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Alexander Rose
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c833598c26
improved computing of covalent bonds with hydrogen
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vor 5 Jahren |
|
Alexander Rose
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7a64334261
split mmcif parser into basic part and properties
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vor 5 Jahren |
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Alexander Rose
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94ef9f4dbe
struct_conn refactoring
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vor 5 Jahren |
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David Sehnal
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c0236650f0
mol-model: struct conn bonds fix
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vor 5 Jahren |
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Alexander Rose
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bfd9595c1c
avoid adding bonds multiple times
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vor 5 Jahren |
|
Alexander Rose
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31e2cc5f07
add index-pair bond provider
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vor 5 Jahren |
|
Alexander Rose
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5f8a4b6be4
better types for IntAdjacencyGraph and GridLookup3D
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vor 5 Jahren |
|
Alexander Rose
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9fb65f46a1
wip, bond compute todos
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vor 5 Jahren |
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Alexander Rose
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48a75927f6
renamed 'link' to 'bond' as appropriate
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vor 5 Jahren |
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David Sehnal
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565a5ed92e
Added InterUnitLinks and renamed "bonds" to "links"
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vor 7 Jahren |
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David Sehnal
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369ff8e54c
Added IntGraph and using it for IntraUnitBonds
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vor 7 Jahren |
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David Sehnal
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422dd10aa5
Mol-script parser
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vor 7 Jahren |
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David Sehnal
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ba2a4f3a99
More refactoring of mol-model
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vor 7 Jahren |
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David Sehnal
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efa5ef1bd5
IntraUnitBonds and other stuff
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vor 7 Jahren |
