 Zepei Xu
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f2b655ea7c
Used TokenColumns. Read first line to determine which column is missing. Read each value at a time and add start and end indices to corresponding tokens. There is an error about async wait of handleAtoms and handlebonds Funcitons because they don't have async functions inside them and maybe they don't return Promises anymore. Used to use readLinesAsync which is a async function. But now use skipWhitespace and eatValue, which don't have async versions.
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7 anni fa |
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Zepei Xu
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1bbb2bf057
Merge branch 'master' into mol2-2
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7 anni fa |
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Zepei Xu
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18ed7862de
move files to right place
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7 anni fa |
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David Sehnal
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1d07b6a0dd
renamed mol-comp to mol-task
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7 anni fa |
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David Sehnal
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6d3565dc71
mol-comp prototype tweak
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7 anni fa |
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David Sehnal
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562cb9acc1
comp proof tweak
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7 anni fa |
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David Sehnal
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d6e11bb290
comp proof of concept
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7 anni fa |
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David Sehnal
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552205063b
readme + examples folder
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7 anni fa |
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David Sehnal
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b9404bbc8b
Started mol-comp
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7 anni fa |
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Zepei Xu
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30f72c4d85
Merge branch 'master' into mol2-2
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7 anni fa |
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David Sehnal
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0c7c82e043
Scheduler tweaks
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7 anni fa |
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David Sehnal
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8416a827b0
Predicate fix
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7 anni fa |
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David Sehnal
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d24dab3b24
tweaking data model
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7 anni fa |
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David Sehnal
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423f9c4753
Refactored Selection
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7 anni fa |
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David Sehnal
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f9154ab425
more chunker updates
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7 anni fa |
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David Sehnal
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9890d4807a
more accurate time management for Computation.Chunker
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7 anni fa |
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David Sehnal
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9f0a9db207
Better template atomset builder
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7 anni fa |
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David Sehnal
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9a3b83d136
More atom set refactoring
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7 anni fa |
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David Sehnal
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a7b35130ec
more atomset refactoring
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7 anni fa |
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David Sehnal
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f576e797cd
reimplementing AtomSet
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7 anni fa |
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David Sehnal
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277c83fbe4
Structure units is now just an array
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7 anni fa |
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David Sehnal
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db1b12d5be
removed id field from the unit interface
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7 anni fa |
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David Sehnal
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ca5dc25917
OrderedSet intersection tweak
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7 anni fa |
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David Sehnal
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b4aab810ad
Working on structure data model
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7 anni fa |
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David Sehnal
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0328282d52
Started "AtomUnits"
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7 anni fa |
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David Sehnal
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1f07aee54f
Refactor Structure to use IntMap for units
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7 anni fa |
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David Sehnal
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60d02b1f6a
Refactoring AtomSet (part 2)
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7 anni fa |
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David Sehnal
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ecbe3d2ef0
Refactoring AtomSet to use IntMap (step 1 of ?)
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7 anni fa |
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David Sehnal
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90077b5789
mol-data refactoring, add IntMap
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7 anni fa |
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David Sehnal
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54fcbd27e7
Use Structure.Builder for assemblies
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7 anni fa |
