 Alexander Rose
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6e6a0d96f7
mark package-lock as binary
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пре 7 година |
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David Sehnal
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184181c827
CIF parser fix
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пре 7 година |
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arose
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3c5f5d3a6b
wip, started mol-gl
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пре 7 година |
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arose
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501f5a2280
example of how to loop over bonds and create atom label
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пре 7 година |
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Alexander Rose
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1e92c78973
wip, adding bond and sec struct related code from molql
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пре 7 година |
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Alexander Rose
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f1a4053cb4
wip, combine-mmcif script
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пре 7 година |
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Alexander Rose
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75c686891d
added more useful mmcif fields
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пре 7 година |
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Alexander Rose
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fe85307716
added more helper methods
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пре 7 година |
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Alexander Rose
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a68a188600
added bird related fields to mmcif schema
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пре 7 година |
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Alexander Rose
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c6bbc0a8cb
use indexable with length prop for Column.copyToArray
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пре 7 година |
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Alexander Rose
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e706e8a9b6
reverted "export schema database as type instead of interface"
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пре 7 година |
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Alexander Rose
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ecfc378174
wip, combine-mmcif script that adds ccd, pvcd, bird data to an entry
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пре 7 година |
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Alexander Rose
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5a87496728
added Column.copyToArray and Table.concat helpers
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пре 7 година |
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Alexander Rose
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d1bbe015ad
added some mol-io helper methods
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пре 7 година |
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Alexander Rose
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2446334b41
export schema database as type instead of interface
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пре 7 година |
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Alexander Rose
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ac614ebd32
updated mmcif: reordered, added chem_comp, entry, struct, struct_keywords
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пре 7 година |
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Alexander Rose
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ab404049a4
doc
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пре 7 година |
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Alexander Rose
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e9b57bb89b
improved schema generation from mmcif dic
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пре 7 година |
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Alexander Rose
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75e1dac484
mmcif, ccd & bird schema updates
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пре 7 година |
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Alexander Rose
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151ef5d806
vscode
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пре 7 година |
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Alexander Rose
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00d1e1c555
improving & testing list column type
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пре 7 година |
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Alexander Rose
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3add0d0636
add tensor handling to cif encoder
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пре 7 година |
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Alexander Rose
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13e63cedf4
added 'list' column type
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пре 7 година |
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Alexander Rose
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c73f68023f
added CCD schema
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пре 7 година |
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Alexander Rose
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4c74909619
add gro format import support to mol-model
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пре 7 година |
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Alexander Rose
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9184dfafbc
typo
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пре 7 година |
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Alexander Rose
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c9eba240bb
use const
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пре 7 година |
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Alexander Rose
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75cc576932
added on-demand file loading to structure perf-test
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пре 7 година |
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Alexander Rose
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9f2cb62cb6
removed unused file
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пре 7 година |
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Alexander Rose
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a8f665916d
force int type for some mmcif fields
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пре 7 година |
