 Alexander Rose
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46026e047e
set some IndexPairBonds maxDistance to Infinity
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%!s(int64=2) %!d(string=hai) anos |
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Alexander Rose
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bf4e5ed7c2
normalize mmcif data
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%!s(int64=3) %!d(string=hai) anos |
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ptourlas
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8e349f47a5
(author tags)
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%!s(int64=3) %!d(string=hai) anos |
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ptourlas
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1b431b1d20
RFR: Formal charge assignment at model creation
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%!s(int64=3) %!d(string=hai) anos |
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ptourlas
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7bc0e9db7c
RFR: formalChargeMapper tweaks
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%!s(int64=3) %!d(string=hai) anos |
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ptourlas
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cb76b53a1b
FTR: Add formal charges during model creation
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%!s(int64=3) %!d(string=hai) anos |
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ptourlas
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5c5f8aa741
FTR:(WIP) Add formal charges during model creation
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%!s(int64=3) %!d(string=hai) anos |
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ptourlas
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a736fe7989
Add formal charge option to atom site
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%!s(int64=3) %!d(string=hai) anos |
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dsehnal
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e03b689f27
add SdfFormat
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%!s(int64=3) %!d(string=hai) anos |
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Alexander Rose
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e28674d0dc
model format improvements
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%!s(int64=4) %!d(string=hai) anos |
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Alexander Rose
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bb420d0806
fix IndexPairBonds created with wrong count
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%!s(int64=4) %!d(string=hai) anos |
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David Sehnal
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482059cc9b
first class Trajectory object
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%!s(int64=4) %!d(string=hai) anos |
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Alexander Rose
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5007f5fb72
added VolumeData.sourceData: ModelFormat
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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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Alexander Rose
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619a2ccb3a
use MOL (not UNK) as name for unknown ligand molecules
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%!s(int64=5) %!d(string=hai) anos |
|
Alexander Rose
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b2376aea70
mol format tweaks
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%!s(int64=5) %!d(string=hai) anos |
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David Sehnal
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1b26aa4b36
basic MOL/SDF support
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%!s(int64=5) %!d(string=hai) anos |
