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_spec
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862c384dc0
Added the ability to handle v3000 sd files. Added a set of utility functions for parsing atoms and bonds from v3000 sd files. Updated the existing sdf parser to determine the version and run the v3000 sd file parser functions instead of the default v2000 ones. Added tests to verify parsing functionality for example v3000 ctab
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%!s(int64=3) %!d(string=hai) anos |
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ccp4
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42409a2bc7
lint: add array-bracket-spacing rule
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%!s(int64=3) %!d(string=hai) anos |
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cif
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6f159c592f
cleanup mmcif schema generation
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%!s(int64=3) %!d(string=hai) anos |
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common
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9fd95f1a11
handle missing occupancy column
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%!s(int64=3) %!d(string=hai) anos |
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csv
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0c0e995256
lint: add no-multi-spaces rule
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%!s(int64=3) %!d(string=hai) anos |
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cube
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aa1eb90f66
lint: add computed-property-spacing rule
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%!s(int64=3) %!d(string=hai) anos |
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dcd
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46fb1789b0
trajectory cell handling improvements
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%!s(int64=4) %!d(string=hai) anos |
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dsn6
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e2857d00b4
volume label improvements
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%!s(int64=5) %!d(string=hai) anos |
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dx
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e2857d00b4
volume label improvements
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%!s(int64=5) %!d(string=hai) anos |
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gro
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6c5224f33e
new linting rules
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%!s(int64=4) %!d(string=hai) anos |
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mol
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f9deb54352
FIX: Found the right tokenizer operations
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%!s(int64=3) %!d(string=hai) anos |
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mol2
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6c5224f33e
new linting rules
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%!s(int64=4) %!d(string=hai) anos |
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obj
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6c5224f33e
new linting rules
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%!s(int64=4) %!d(string=hai) anos |
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pdb
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1b67bc41f5
explicit pdbqt provider
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%!s(int64=4) %!d(string=hai) anos |
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ply
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6c5224f33e
new linting rules
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%!s(int64=4) %!d(string=hai) anos |
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psf
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01691f3050
lint: add keyword-spacing rule
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%!s(int64=3) %!d(string=hai) anos |
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sdf
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009a17a9ca
(forgot the author tag)
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%!s(int64=3) %!d(string=hai) anos |
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xtc
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908fff8041
lint: add prefer-const rule
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%!s(int64=3) %!d(string=hai) anos |
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xyz
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6a735d902e
fix XYZ parser bug
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%!s(int64=4) %!d(string=hai) anos |
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cif.ts
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6c5224f33e
new linting rules
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%!s(int64=4) %!d(string=hai) anos |
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result.ts
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fb0634a0f4
added semicolons to linting rules
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%!s(int64=5) %!d(string=hai) anos |
ptourlas
f9deb54352
FIX: Found the right tokenizer operations