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