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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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3 gadi atpakaļ |
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ccp4
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42409a2bc7
lint: add array-bracket-spacing rule
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3 gadi atpakaļ |
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cif
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6f159c592f
cleanup mmcif schema generation
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3 gadi atpakaļ |
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common
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9fd95f1a11
handle missing occupancy column
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3 gadi atpakaļ |
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csv
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0c0e995256
lint: add no-multi-spaces rule
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3 gadi atpakaļ |
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cube
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aa1eb90f66
lint: add computed-property-spacing rule
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3 gadi atpakaļ |
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dcd
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46fb1789b0
trajectory cell handling improvements
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4 gadi atpakaļ |
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dsn6
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e2857d00b4
volume label improvements
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5 gadi atpakaļ |
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dx
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e2857d00b4
volume label improvements
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5 gadi atpakaļ |
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gro
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6c5224f33e
new linting rules
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4 gadi atpakaļ |
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mol
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f9deb54352
FIX: Found the right tokenizer operations
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3 gadi atpakaļ |
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mol2
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6c5224f33e
new linting rules
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4 gadi atpakaļ |
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obj
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6c5224f33e
new linting rules
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4 gadi atpakaļ |
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pdb
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1b67bc41f5
explicit pdbqt provider
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4 gadi atpakaļ |
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ply
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6c5224f33e
new linting rules
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4 gadi atpakaļ |
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psf
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01691f3050
lint: add keyword-spacing rule
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3 gadi atpakaļ |
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sdf
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009a17a9ca
(forgot the author tag)
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3 gadi atpakaļ |
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xtc
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908fff8041
lint: add prefer-const rule
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3 gadi atpakaļ |
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xyz
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6a735d902e
fix XYZ parser bug
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4 gadi atpakaļ |
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cif.ts
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6c5224f33e
new linting rules
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4 gadi atpakaļ |
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result.ts
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fb0634a0f4
added semicolons to linting rules
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5 gadi atpakaļ |
ptourlas
f9deb54352
FIX: Found the right tokenizer operations