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rdkit
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mmpdb
A package to identify matched molecular pairs and use them to predict property changes.
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Unexpected results from Generate
#63
lydiaauch
opened
6 days ago
0
How to use SQL to get the table of all rules in the mmpdb file, as well as the number of pairs, and statistics for each rule?
#62
Yueming-Yin
opened
4 months ago
0
Update fragment_types.py to add SanitizeMol calls
#61
JWallaceEvotec
opened
5 months ago
0
Error of "sqlite3.OperationalError: database is locked"
#60
chengthefang
closed
5 months ago
1
How to solve "sqlite3.OperationalError: database is locked" error?
#59
CheminfoBlue
closed
5 months ago
0
Release the latest version into PyPI?
#58
ywu
opened
6 months ago
2
Use version-independent *[H] in fragment_molecule_on_explicit_hydrogens()
#57
i-tub
closed
6 months ago
0
Possible SQL injection vulnerability
#56
Tenchberry
closed
11 months ago
2
Compatibility with Python 3.10
#55
stevenshave
closed
1 year ago
2
Unexpected generated molecule with double cuts MMPDB
#54
alicecapecchi
opened
1 year ago
4
V3 dev
#53
adalke
closed
9 months ago
1
Turning on --property flag leading to a smaller number of transformed structures
#52
chengthefang
opened
1 year ago
0
Automatically get MMPs for a given data set
#51
pykao
closed
1 year ago
4
Obtain list of matched pairs with common core from an ID.
#50
isohelio
opened
1 year ago
4
Support for CXSMILES
#49
Jha-Prajjwal
closed
1 year ago
4
AttributeError: module '__main__' has no attribute '__spec__'
#48
alyferryhalo
opened
2 years ago
0
[docs] README.md: create installation guide
#47
alyferryhalo
opened
2 years ago
5
Error when using "--out mmpa"
#46
baoilleach
closed
2 years ago
4
mmpdb transform behaves unexpectedly
#45
mu-wang
opened
2 years ago
5
Which "cut-smarts" patterns (i.e. fragmentation parameters) are used by default for Transform function?
#44
chengthefang
closed
2 years ago
1
Can we specify the environmental radius when generating the mmpdb?
#43
chengthefang
closed
2 years ago
11
Use importlib.resources instead of __file__
#42
adalke
closed
2 years ago
1
Remove vendered use of peewee
#41
adalke
closed
2 years ago
1
organize command-line processing and move to click
#40
adalke
closed
2 years ago
4
[WIP] Fragdb proposal
#39
adalke
closed
9 months ago
1
Use SQLAlchemy to work with the database
#38
adalke
opened
2 years ago
1
store fragments in a SQLite db instead of JSON-Lines
#37
adalke
closed
2 years ago
2
cannot fix the AttributeError: module '__main__' has no attribute '__spec__'
#36
JS0108
closed
3 years ago
2
How to build mmpdb with large data set
#35
iwatobipen
closed
3 years ago
4
Update tests to support new options
#34
bp-kelley
closed
3 years ago
1
How to get environment smiles?
#33
iwatobipen
closed
3 years ago
3
To increase the max_rotatable_bonds?
#32
brendaferrari
opened
3 years ago
2
sqlite3.OperationalError: database or disk is full when indexing
#31
chengthefang
closed
3 years ago
8
Failure with mmpdb fragment for some specific smiles
#30
chengthefang
opened
3 years ago
7
Use generator for stats_info instead of list
#29
i-tub
closed
3 years ago
2
No statistics information in the output when using transform without property argument
#28
chengthefang
closed
3 years ago
2
Memory error with mmpdb fragment for large dataset
#27
chengthefang
closed
3 years ago
4
How to get the chemical information for each rule environment with a given rule?
#26
chemcomp-Jen
closed
3 years ago
5
fix jupyter/ipython compatibility
#25
msteijaert
closed
4 years ago
1
no_regioisomer filter could be useful
#24
KramerChristian
opened
4 years ago
0
Smallest transformation only appears to not reduce to H>>X transformation
#23
KramerChristian
opened
4 years ago
0
Smallest-transformation-only does not reduce all double cuts to single cuts
#22
KramerChristian
opened
4 years ago
0
mmpdb transform --min-constant-size N - AttributeError: 'Fragmentation' object has no attribute 'num_variable_heavies'
#21
Niaev
opened
4 years ago
1
--smallest-transformation-only doesn't work for some transformations
#20
mahendra-awale
opened
4 years ago
0
support supervised fragmentation
#19
adalke
closed
4 years ago
0
Add property information to CSV export
#18
mrcblt
opened
5 years ago
1
Stop cutting aliphatic C-Halogen bonds
#17
KramerChristian
opened
5 years ago
0
Enable Specification of exchange Fragment in mmpdb transform
#16
KramerChristian
opened
5 years ago
0
multiple smarts in --cut-smarts
#15
acquaregia
opened
5 years ago
10
Use lru_cache from functools
#14
gedeck
closed
5 years ago
4
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