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navan
ujson is not appreciably faster than json
#77 opened 2025-10-14 17:06:02 -06:00 by navan
multiple smarts in --cut-smarts
enhancement
enhancement
enhancement
enhancement
enhancement
enhancement
#66 opened 2025-10-14 17:04:46 -06:00 by navan
Enable Specification of exchange Fragment in mmpdb transform
enhancement
enhancement
enhancement
enhancement
enhancement
#65 opened 2025-10-14 17:04:43 -06:00 by navan
Stop cutting aliphatic C-Halogen bonds
enhancement
enhancement
enhancement
enhancement
#64 opened 2025-10-14 17:04:33 -06:00 by navan
Add property information to CSV export
enhancement
enhancement
enhancement
#63 opened 2025-10-14 17:04:31 -06:00 by navan
--smallest-transformation-only doesn't work for some transformations
#61 opened 2025-10-14 17:04:20 -06:00 by navan
mmpdb transform --min-constant-size N - AttributeError: 'Fragmentation' object has no attribute 'num_variable_heavies'
#60 opened 2025-10-14 17:04:20 -06:00 by navan
Smallest-transformation-only does not reduce all double cuts to single cuts
enhancement
enhancement
#59 opened 2025-10-14 17:04:09 -06:00 by navan
Smallest transformation only appears to not reduce to H>>X transformation
enhancement
#58 opened 2025-10-14 17:03:57 -06:00 by navan
no_regioisomer filter could be useful
#57 opened 2025-10-14 17:03:55 -06:00 by navan
Use SQLAlchemy to work with the database
#43 opened 2025-10-14 17:02:36 -06:00 by navan
mmpdb transform behaves unexpectedly
#36 opened 2025-10-14 17:01:58 -06:00 by navan
Turning on --property flag leading to a smaller number of transformed structures
#29 opened 2025-10-14 17:01:26 -06:00 by navan
Unexpected generated molecule with double cuts MMPDB
#27 opened 2025-10-14 17:01:15 -06:00 by navan
Update fragment_types.py to add SanitizeMol calls
#20 opened 2025-10-14 17:00:48 -06:00 by navan
Unexpected results from Generate
#18 opened 2025-10-14 17:00:42 -06:00 by navan
Support for double-cut linkers with 0 atoms
#17 opened 2025-10-14 17:00:35 -06:00 by navan
Support for postgresql
#6 opened 2025-10-14 16:59:35 -06:00 by navan
Supporting RDKit PosrgreSQL extension
#5 opened 2025-10-14 16:59:34 -06:00 by navan