 Alexander Rose
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4b9009216b
mmcif schema: use lowercase instead of uppercase
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%!s(int64=3) %!d(string=hai) anos |
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Alexander Rose
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1b0b1809ef
handle case-insensitve mmcif fields
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%!s(int64=3) %!d(string=hai) anos |
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dsehnal
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a1d9a77653
surroundingLigands query
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%!s(int64=4) %!d(string=hai) anos |
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dsehnal
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73f6793bd8
surroundingLigands query wip
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%!s(int64=4) %!d(string=hai) anos |
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dsehnal
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87ee9d88f2
ResidueSet helper (wip)
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%!s(int64=4) %!d(string=hai) anos |
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dsehnal
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82dd0496c2
covalentlyBondedComponent query
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%!s(int64=4) %!d(string=hai) anos |
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Alexander Rose
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6c5224f33e
new linting rules
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%!s(int64=4) %!d(string=hai) anos |
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Alexander Rose
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2ffc5dc5c0
mol-ql: account for source when extending to whole residues
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%!s(int64=4) %!d(string=hai) anos |
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Alexander Rose
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eb71e2c606
use only unit ids in inter unit graph
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%!s(int64=4) %!d(string=hai) anos |
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David Sehnal
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c04fa56c6c
fixed expandConnected query, added expand to cov/metallic bonds
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%!s(int64=5) %!d(string=hai) anos |
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David Sehnal
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fb0634a0f4
added semicolons to linting rules
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%!s(int64=5) %!d(string=hai) anos |
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David Sehnal
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a080114690
added Structure property to StructureElement and Bond locations
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%!s(int64=5) %!d(string=hai) anos |
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Alexander Rose
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48a75927f6
renamed 'link' to 'bond' as appropriate
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%!s(int64=5) %!d(string=hai) anos |
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Alexander Rose
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88d8998bd2
generalized InterUnitBonds to InterUnitGraph
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%!s(int64=5) %!d(string=hai) anos |
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Alexander Rose
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a476c2a167
rename Structure.links to .interUnitBonds
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%!s(int64=5) %!d(string=hai) anos |
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David Sehnal
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6707673c7f
mol-model: fixes to link related queries
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%!s(int64=5) %!d(string=hai) anos |
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David Sehnal
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8f78106816
mol-data: fix SortedArray.union & mol-model: fix includeConnected
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%!s(int64=5) %!d(string=hai) anos |
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David Sehnal
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6d39bc4a20
mol-script: added more link props, support different element reference for atomic props
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%!s(int64=5) %!d(string=hai) anos |
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Alexander Rose
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f975d9c8dc
add names anon molql functions for debugging/profiling
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%!s(int64=5) %!d(string=hai) anos |
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Alexander Rose
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f2f1e355c2
molql, fix expandConnected
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%!s(int64=5) %!d(string=hai) anos |
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David Sehnal
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ea46b1c8c8
mol-script: bond* => link*; make link tests "covalent" by default; wip link tests
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%!s(int64=5) %!d(string=hai) anos |
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David Sehnal
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d84d5f38f5
mol-model: implemented includeConnected query
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%!s(int64=5) %!d(string=hai) anos |
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Alexander Rose
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560da38687
fixed exceptBy and structureSubtract
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%!s(int64=5) %!d(string=hai) anos |
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Alexander Rose
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2c55165c84
use relative paths for module imports
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%!s(int64=6) %!d(string=hai) anos |
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David Sehnal
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118daa2b25
StructureElement.Loci.toScriptExpression, mol-script fixes
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%!s(int64=6) %!d(string=hai) anos |
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David Sehnal
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da051fd1f8
Fix build & tests
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%!s(int64=6) %!d(string=hai) anos |
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David Sehnal
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4fde56181e
wip includeConnected
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%!s(int64=6) %!d(string=hai) anos |
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David Sehnal
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aff2cdc30d
mol-model/query include surroundings radius support
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%!s(int64=6) %!d(string=hai) anos |
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David Sehnal
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486e860575
mol-model/query expandProperty, some "query modifer" tweaks
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%!s(int64=6) %!d(string=hai) anos |
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David Sehnal
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4ec57eb89b
mol-model/query intersectBy, exceptBy, union
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%!s(int64=6) %!d(string=hai) anos |
