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13ea1361c2
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self.Command is now uppercase
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2020-10-08 18:41:13 +02:00 |
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a973526f20
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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8eded8313c
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Merge branch 'master' into newDataOldQuest
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2020-10-06 13:59:25 +02:00 |
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5a162ed07f
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Beter abstract class definition for formatHandlerBase
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2020-10-06 13:59:06 +02:00 |
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fd09643704
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Add missing set parameter
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2020-10-06 13:12:18 +02:00 |
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39b4f085a7
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Fix difluorodiazieine
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2020-10-06 13:11:19 +02:00 |
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286787c2df
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Update index
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2020-10-06 09:41:07 +02:00 |
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55a9fcea1e
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Fix format
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2020-10-06 09:29:19 +02:00 |
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b7d56c2df1
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Add new data from XLS file
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2020-10-05 17:30:21 +02:00 |
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d685bee542
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Fix fluorescence support for fromXLSToLaTeX format
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2020-10-04 17:14:41 +02:00 |
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6871e0f2e5
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Deleting the commented code
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2020-10-04 16:25:10 +02:00 |
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f0905e68ad
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Update sample plot
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2020-10-02 10:05:12 +02:00 |
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423db2ff9c
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Fix typo in sample plot filename
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2020-10-02 10:03:43 +02:00 |
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7bf1d262e8
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Fix carbon monoxide
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2020-10-02 09:58:01 +02:00 |
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8fbbd8f5ee
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Add favicon
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2020-10-01 15:50:29 +02:00 |
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5aa52dfb9f
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Fix typo for symmetry
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2020-09-30 14:18:34 +02:00 |
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8c1b5b541c
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Fix multiplicity is int
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2020-09-30 14:09:44 +02:00 |
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a10607bc54
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Fix thioacetone.xyz
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2020-09-29 15:41:50 +02:00 |
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cf6a49913e
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Fix Hydrogen_Chloride
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2020-09-29 15:39:42 +02:00 |
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3c0eb7f519
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Fix initialization of size range
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2020-09-29 15:25:14 +02:00 |
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5ed2e8f8d6
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Add geometry for diazirine
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2020-09-29 14:05:05 +02:00 |
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bcaeb86566
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Fix typo
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2020-09-29 13:04:55 +02:00 |
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88f3c59c97
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Fix tetrazine geometry
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2020-09-29 12:54:51 +02:00 |
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1fb7172f42
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Reload size selector when needed
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2020-09-29 12:13:00 +02:00 |
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2a1c9520ee
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Fix processingIndicator missing
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2020-09-29 11:47:22 +02:00 |
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4131a34a1c
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reloadGeoms before reloadCustomFiles
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2020-09-29 11:45:05 +02:00 |
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7273c3f392
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Add filters for molecule size (defined by the number of non-H atoms)
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2020-09-29 11:31:48 +02:00 |
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3088f44e9e
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Add count Array extension
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2020-09-29 11:29:40 +02:00 |
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7bfa5b6f03
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Merge branch 'readXYZ'
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2020-09-28 16:25:31 +02:00 |
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2e01ca99d2
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Fix molecules metadata
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2020-09-28 16:13:00 +02:00 |
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da4cb6e610
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Load all: molecules at start
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2020-09-28 15:41:23 +02:00 |
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85ab5b9968
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Change geometries handling
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2020-09-28 15:40:11 +02:00 |
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a65fe57d35
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Merge branch 'master' into readXYZ
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2020-09-28 10:36:31 +02:00 |
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9d046e1f01
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Fix hydrogen_sulfide.xyz missing
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2020-09-28 10:36:11 +02:00 |
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b717bd302b
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Merge branch 'master' into readXYZ
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2020-09-28 09:33:37 +02:00 |
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32b518c8f4
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Add mhchemCE utility
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2020-09-28 09:31:11 +02:00 |
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21ff5e0129
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Update index for symmetry in geometry parser
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2020-09-27 17:11:10 +02:00 |
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503c18fd32
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Merge branch 'master' into readXYZ
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2020-09-27 17:08:51 +02:00 |
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d77fb78cc9
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Add molecule parameter to each XYZ
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2020-09-27 17:08:30 +02:00 |
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f45f0f0436
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Fix BeF filename case
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2020-09-27 16:27:43 +02:00 |
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5736776d73
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Fix cyanogen.xyz GS
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2020-09-27 13:44:01 +02:00 |
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5008110f99
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Use ChemDoodle to read geometries
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2020-09-24 18:39:10 +02:00 |
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54d883e64b
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Fix findAllIndexes
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2020-09-24 18:38:45 +02:00 |
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1119c6c9e5
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Add findAllIndexes Array extension
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2020-09-24 16:56:51 +02:00 |
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414b0a3b16
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Add ChemDoodleWeb
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2020-09-24 16:55:51 +02:00 |
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6ad145ba0e
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Remove unnescesary function name for ArrayExtensions
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2020-09-24 16:53:11 +02:00 |
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58d55cefe6
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Move QUEST#5 structures to the right place
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2020-09-24 16:05:47 +02:00 |
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a15ed69954
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Add QUEST#3 ADC(2.5) data
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2020-09-23 18:42:28 +02:00 |
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fb63d930b9
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Add fluorescence data for ADC(2.5) QUEST#1
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2020-09-23 18:39:26 +02:00 |
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52374904c7
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Fix fluorescence bug in ADC25generator
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2020-09-23 16:22:40 +02:00 |
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