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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/RGroupDecomposition/test_data/
H A Dsimple3.sdf30 M CHG 1 6 1
60 M CHG 1 5 1
88 M CHG 1 5 1
/dports/science/py-pymol/pymol-open-source-2.4.0/test/dat/
H A Dligs3d.sdf171 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
H A Dembed03.p1m172 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
/dports/science/py-pymol/pymol-open-source-2.4.0/examples/devel/
H A Ddemo.sdf171 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
/dports/science/rdkit/rdkit-Release_2021_03_5/rdkit/VLib/NodeLib/test_data/
H A DNCI_aids.10.dupes.sdf44 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
/dports/graphics/okular/okular-21.12.3/
H A DTODO4 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 …]
/dports/science/openbabel/openbabel-3.1.1/test/inchi/
H A DSamplesTechMan.sdf127 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 …]
/dports/devel/tcllib/tcllib-1.20/support/devel/sak/readme/
H A Dreadme.tcl65 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
/dports/devel/tcllibc/tcllib-1.20/support/devel/sak/readme/
H A Dreadme.tcl65 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
/dports/graphics/p5-Chart-Gnuplot/Chart-Gnuplot-0.23/
H A DChanges4 - 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
/dports/astro/merkaartor/merkaartor-0.19.0/
H A DCHANGELOG8 * 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 …]
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/FileParsers/test_data/
H A Dchebi_57262.v3k.2.mol9 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
H A Dchebi_57262.v3k.mol9 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
H A Dgithub2285.sdf506 M CHG 1 23 1
507 M CHG 1 54 -1
508 M CHG 1 88 -1
509 M CHG 1 133 -1
H A Dmanycharges.mol35 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
/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/externals/pb_s_am/pbam/pbam_test_files/energyforce_test/
H A Dexpected_output.0M.5Angst_sep.2ptcharges.pqr1 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
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/MolAlign/test_data/
H A Dbzr_data.sdf77 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
/dports/science/cdk/cdk-cdk-2.3/base/testdata/src/test/resources/data/mdl/
H A Dwithcharges.mol23 M CHG 1 7 1
24 M CHG 1 9 -1
H A Dbug931608-1.mol25 M CHG 1 8 1
26 M CHG 1 10 -1
H A Dbug931608-2.mol25 M CHG 1 8 1
26 M CHG 1 9 -1
/dports/science/openbabel/openbabel-3.1.1/test/cmltest/
H A Dnsc2dmol.mol30 M CHG 1 1 -1
31 M CHG 1 2 1
/dports/x11/xkbind/xkbind-2010.05.20/
H A DChangeLog7 Wed, 25 May 2005 12:34:25 +0500 CHG
11 12.4.2004 CHG <smersh@users.sf.net>
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/ChemReactions/testData/
H A DSN2_FlagProd.retain.rxn21 M CHG 1 1 -1
38 M CHG 1 1 -1
H A DSN2_FlagProd.rxn21 M CHG 1 1 -1
38 M CHG 1 1 -1
H A DSN2_FlagReact.rxn21 M CHG 1 1 -1
38 M CHG 1 1 -1

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