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Fixed xarray_wrappers.py and test, Removed Demos
docs #164: Pull request #589 synchronize by NVJY
December 4, 2024 22:26 36s NVJY:dev
December 4, 2024 22:26 36s
Fixed xarray_wrappers.py and test, Removed Demos
docs #163: Pull request #589 opened by NVJY
December 4, 2024 22:21 38s NVJY:dev
December 4, 2024 22:21 38s
Merge pull request #588 from NVJY/dev
docs #161: Commit 99b961f pushed by NVJY
December 4, 2024 01:19 50s dev
dev
December 4, 2024 01:19 50s
Adding __init__.py to ktp_xarray folder
docs #160: Pull request #588 opened by NVJY
December 4, 2024 01:18 47s NVJY:dev
December 4, 2024 01:18 47s
Merge pull request #587 from NVJY/dev
docs #159: Commit fa8a755 pushed by NVJY
December 4, 2024 00:42 40s dev
dev
December 4, 2024 00:42 40s
Added New xarray wrapper and Test Files
docs #158: Pull request #587 opened by NVJY
December 4, 2024 00:20 54s NVJY:dev
December 4, 2024 00:20 54s
Merge pull request #586 from avcopan/dev
docs #157: Commit 84179be pushed by avcopan
December 2, 2024 21:48 49s dev
dev
December 2, 2024 21:48 49s
Fix: RDKit geometry generation for tricky cases
docs #156: Pull request #586 opened by avcopan
December 2, 2024 20:19 46s avcopan:dev
December 2, 2024 20:19 46s
Merge pull request #585 from avcopan/dev
docs #155: Commit 6214499 pushed by avcopan
December 2, 2024 19:37 41s dev
dev
December 2, 2024 19:37 41s
Fix: Handling of multiple bridgehead atom pairs
docs #154: Pull request #585 opened by avcopan
December 2, 2024 19:11 38s avcopan:dev
December 2, 2024 19:11 38s
Merge pull request #584 from avcopan/dev
docs #153: Commit ae8d6f7 pushed by avcopan
December 2, 2024 14:15 54s dev
dev
December 2, 2024 14:15 54s
Fix: Stereo handling for double bridgehead case
docs #152: Pull request #584 opened by avcopan
November 29, 2024 21:49 1m 3s avcopan:dev
November 29, 2024 21:49 1m 3s
Merge pull request #583 from snelliott/arbitrary_reaction
docs #151: Commit 2a34b5b pushed by snelliott
November 25, 2024 15:44 4m 55s arbitrary_reaction
November 25, 2024 15:44 4m 55s
Merge pull request #582 from andrydella/dev
docs #150: Commit 3095b1a pushed by avcopan
November 25, 2024 14:50 4m 43s dev
dev
November 25, 2024 14:50 4m 43s
Arbitrary reaction
docs #149: Pull request #583 opened by snelliott
November 25, 2024 14:46 4m 45s snelliott:arbitrary_reaction
November 25, 2024 14:46 4m 45s
Dev
docs #148: Pull request #582 opened by andrydella
November 4, 2024 10:26 37s andrydella:dev
November 4, 2024 10:26 37s
Merge pull request #581 from avcopan/dev
docs #147: Commit 7269c5e pushed by avcopan
November 1, 2024 21:05 38s dev
dev
November 1, 2024 21:05 38s
New: Function for cleaning TS zmat from zrxn
docs #146: Pull request #581 opened by avcopan
November 1, 2024 18:25 41s avcopan:dev
November 1, 2024 18:25 41s
Merge pull request #580 from avcopan/dev
docs #145: Commit f459d5d pushed by avcopan
October 29, 2024 13:27 49s dev
dev
October 29, 2024 13:27 49s
Fix: Allow signed integers for adj. list charge
docs #144: Pull request #580 opened by avcopan
October 29, 2024 12:53 40s avcopan:dev
October 29, 2024 12:53 40s
Merge pull request #579 from avcopan/dev
docs #143: Commit 14b00f8 pushed by avcopan
October 28, 2024 13:41 39s dev
dev
October 28, 2024 13:41 39s
Fix: Tricky single-atom stereocenter corrections
docs #142: Pull request #579 opened by avcopan
October 25, 2024 21:36 37s avcopan:dev
October 25, 2024 21:36 37s
Merge pull request #578 from avcopan/dev
docs #141: Commit ce8071c pushed by avcopan
October 25, 2024 19:49 42s dev
dev
October 25, 2024 19:49 42s
Fixes tests and allows enantiomer filtering on reaction ID
docs #140: Pull request #578 opened by avcopan
October 25, 2024 19:23 37s avcopan:dev
October 25, 2024 19:23 37s