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