/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/RGroupDecomposition/test_data/ |
H A D | simple3.sdf | 30 M CHG 1 6 1 60 M CHG 1 5 1 88 M CHG 1 5 1
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/dports/science/py-pymol/pymol-open-source-2.4.0/test/dat/ |
H A D | ligs3d.sdf | 171 M CHG 1 16 1 355 M CHG 1 29 1 444 M CHG 1 24 1 536 M CHG 1 13 1 630 M CHG 1 4 1 727 M CHG 1 17 1 906 M CHG 1 15 1
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H A D | embed03.p1m | 172 M CHG 1 16 1 356 M CHG 1 29 1 445 M CHG 1 24 1 537 M CHG 1 13 1 631 M CHG 1 4 1 728 M CHG 1 17 1 907 M CHG 1 15 1
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/dports/science/py-pymol/pymol-open-source-2.4.0/examples/devel/ |
H A D | demo.sdf | 171 M CHG 1 16 1 355 M CHG 1 29 1 444 M CHG 1 24 1 536 M CHG 1 13 1 630 M CHG 1 4 1 727 M CHG 1 17 1 906 M CHG 1 15 1
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/dports/science/rdkit/rdkit-Release_2021_03_5/rdkit/VLib/NodeLib/test_data/ |
H A D | NCI_aids.10.dupes.sdf | 44 M CHG 4 4 1 8 1 9 1 10 1 149 M CHG 4 5 1 13 1 14 1 15 1 551 M CHG 8 9 1 12 1 16 -1 19 -1 21 1 22 1 24 -1 26 -1 614 M CHG 4 9 1 12 1 16 -1 19 -1 683 M CHG 8 9 1 12 1 16 -1 19 -1 21 1 22 1 24 -1 26 -1 746 M CHG 4 9 1 12 1 16 -1 19 -1
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/dports/graphics/okular/okular-21.12.3/ |
H A D | TODO | 4 CHG - CHanGed (existing behavior) 141 -> CHG: use ThreadWeaver for the rotating jobs 146 -> CHG: renamed Okular::Link to Okular::Action 152 -> CHG: support links with shapes different than a rectangle 166 -> CHG: cursor wraps on screen for dragging the page/dynZooming 188 -> CHG: changes and cleanups in pageView's mouse handling functions 199 -> CHG: open and open-recent buttons unified in Shell 200 -> CHG: lens icon for the find-ahead messages 251 -> CHG: remake single page mode 264 -> CHG: qsplitter layouting [all …]
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/dports/science/openbabel/openbabel-3.1.1/test/inchi/ |
H A D | SamplesTechMan.sdf | 127 M CHG 2 19 -1 20 1 246 M CHG 2 37 1 39 -1 582 M CHG 2 5 1 13 1 633 M CHG 3 3 1 22 1 23 1 703 M CHG 3 3 1 31 1 32 1 972 M CHG 1 1 -1 1204 M CHG 3 1 1 18 1 28 1 1391 M CHG 2 3 1 19 1 1578 M CHG 1 22 1 1676 M CHG 2 22 1 46 1 [all …]
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/dports/devel/tcllib/tcllib-1.20/support/devel/sak/readme/ |
H A D | readme.tcl | 65 struct::matrix CHG ; CHG add columns 5 ; # module, package, old/new version, notes 83 CHG add row [list Module Package "From $old_version" "To $package_version" Comments] 238 Table CHG "Changes from $pname $old_version to $package_version" { 239 Sep CHG - [Clean CHG 1 0] 241 SepMD CHG {} [lrange [Clean CHG 1 0] 1 end-1] 316 proc ::sak::readme::Enter {m name note {mat CHG}} { argument
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/dports/devel/tcllibc/tcllib-1.20/support/devel/sak/readme/ |
H A D | readme.tcl | 65 struct::matrix CHG ; CHG add columns 5 ; # module, package, old/new version, notes 83 CHG add row [list Module Package "From $old_version" "To $package_version" Comments] 238 Table CHG "Changes from $pname $old_version to $package_version" { 239 Sep CHG - [Clean CHG 1 0] 241 SepMD CHG {} [lrange [Clean CHG 1 0] 1 end-1] 316 proc ::sak::readme::Enter {m name note {mat CHG}} { argument
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/dports/graphics/p5-Chart-Gnuplot/Chart-Gnuplot-0.23/ |
H A D | Changes | 4 - CHG update copyright session of POD 27 - CHG automatically set "using" of the dataSet object in plotting histogram 28 - CHG code refactoring in Chart::Gnuplot::DataSet 29 - CHG make private method "_execute()" public 30 - CHG update POD 40 - CHG check OS using /MSWin/ instead of "MSWin32" for safty 46 - CHG improve POD 47 - CHG use qq() instead of "" in Gnuplot command line construction 49 - CHG use qq() instead of "" in convert command line construction
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/dports/astro/merkaartor/merkaartor-0.19.0/ |
H A D | CHANGELOG | 8 * CHG: Improved logging output. 9 * CHG: Added support for gpsd 3.20 and newer 56 * CHG : Migrated GDAL to 2.0 API. 70 * CHG : Clean up DownloadOSM a bit. 73 * CHG : Remove built-in GGL copy 105 * CHG : Updated Authors. 138 * CHG : Deprecate Yahoo background 246 * CHG : Style update 331 * CHG : Geotag support enhancements 348 * CHG : Hardcode "Google" projection. [all …]
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/FileParsers/test_data/ |
H A D | chebi_57262.v3k.2.mol | 9 M V30 2 O 18.0395 -6.6275 0 0 CHG=-1 23 M V30 16 N 20.3743 -6.8883 0 0 CHG=1 25 M V30 18 O 21.8033 -6.0633 0 0 CHG=-1
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H A D | chebi_57262.v3k.mol | 9 M V30 2 O 18.0395 -6.6275 0 0 CHG=-1 23 M V30 16 N 20.3743 -6.8883 0 0 CHG=1 25 M V30 18 O 21.8033 -6.0633 0 0 CHG=-1
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H A D | github2285.sdf | 506 M CHG 1 23 1 507 M CHG 1 54 -1 508 M CHG 1 88 -1 509 M CHG 1 133 -1
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H A D | manycharges.mol | 35 M CHG 8 1 -1 2 -1 3 -1 4 -1 7 -1 8 -1 11 -1 12 -1 36 M CHG 2 13 -1 14 -1
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/externals/pb_s_am/pbam/pbam_test_files/energyforce_test/ |
H A D | expected_output.0M.5Angst_sep.2ptcharges.pqr | 1 ATOM 0 C CHG A0 0.000 0.000 0.000 -1.0000 1.0000 3 ATOM 2 C CHG A1 5.000 0.000 0.000 -1.0000 1.0000
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/MolAlign/test_data/ |
H A D | bzr_data.sdf | 77 M CHG 2 29 1 34 -1 153 M CHG 2 26 1 31 -1 300 M CHG 2 26 1 31 -1 453 M CHG 2 29 1 34 -1 683 M CHG 2 26 1 31 -1
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/dports/science/cdk/cdk-cdk-2.3/base/testdata/src/test/resources/data/mdl/ |
H A D | withcharges.mol | 23 M CHG 1 7 1 24 M CHG 1 9 -1
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H A D | bug931608-1.mol | 25 M CHG 1 8 1 26 M CHG 1 10 -1
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H A D | bug931608-2.mol | 25 M CHG 1 8 1 26 M CHG 1 9 -1
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/dports/science/openbabel/openbabel-3.1.1/test/cmltest/ |
H A D | nsc2dmol.mol | 30 M CHG 1 1 -1 31 M CHG 1 2 1
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/dports/x11/xkbind/xkbind-2010.05.20/ |
H A D | ChangeLog | 7 Wed, 25 May 2005 12:34:25 +0500 CHG 11 12.4.2004 CHG <smersh@users.sf.net>
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/ChemReactions/testData/ |
H A D | SN2_FlagProd.retain.rxn | 21 M CHG 1 1 -1 38 M CHG 1 1 -1
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H A D | SN2_FlagProd.rxn | 21 M CHG 1 1 -1 38 M CHG 1 1 -1
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H A D | SN2_FlagReact.rxn | 21 M CHG 1 1 -1 38 M CHG 1 1 -1
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