 JonStargaryen
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74aa24bfa0
traceOnly: check for BB as well
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%!s(int64=4) %!d(string=hai) anos |
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JonStargaryen
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30d5b0ddb1
rename to traceOnly
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%!s(int64=4) %!d(string=hai) anos |
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JonStargaryen
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d10a36509b
ignore non-canonical aa
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%!s(int64=4) %!d(string=hai) anos |
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JonStargaryen
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9f176bd2bc
add alpha-oonly option to asa calc
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%!s(int64=4) %!d(string=hai) anos |
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Alexander Rose
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a16faaac4e
avoid some static dependencies
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%!s(int64=4) %!d(string=hai) anos |
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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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%!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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fb15cc135a
wip, handle custom custom structure props as on-demand dependencies
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%!s(int64=5) %!d(string=hai) anos |
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Alexander Rose
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d9579914b4
improved accessible-surface-area computation
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%!s(int64=5) %!d(string=hai) anos |
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Sebastian Bittrich
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b5076edc8d
accessible surface area calculation improvements
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%!s(int64=5) %!d(string=hai) anos |
