rdkit mmpdb issues - Githubissues

rdkit / mmpdb

A package to identify matched molecular pairs and use them to predict property changes.

Other

214 stars 58 forks source link

issues

Newest

Newest Most commented Recently updated Oldest Least commented Least recently updated

update get_atom_order_in_smiles to work with RDKit 2024.3 and above

#69 thras-deepcure opened 2 weeks ago
0
Push mmpdb 3.1 to PyPI

#68 ESRE-dev closed 1 week ago
1
Consider adding RDKit to the package dependencies

#67 ESRE-dev opened 2 weeks ago
2
Fix _smilesAtomOutputOrder parsing for RDKit 2024.03.6 or newer (Issue #7749)

#66 ricrogz closed 1 week ago
2
mmpdb fragment fails with RDKit 2024.03.6 or newer

#65 ricrogz closed 1 week ago
0
Support for double-cut linkers with 0 atoms

#64 baoilleach opened 1 month ago
1
Unexpected results from Generate

#63 lydiaauch opened 1 month 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 6 months ago
0
Update fragment_types.py to add SanitizeMol calls

#61 JWallaceEvotec opened 6 months ago
0
Error of "sqlite3.OperationalError: database is locked"

#60 chengthefang closed 7 months ago
1
How to solve "sqlite3.OperationalError: database is locked" error?

#59 CheminfoBlue closed 7 months ago
0
Release the latest version into PyPI?

#58 ywu opened 8 months ago
2
Use version-independent *[H] in fragment_molecule_on_explicit_hydrogens()

#57 i-tub closed 8 months ago
0
Possible SQL injection vulnerability

#56 Tenchberry closed 1 year 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 11 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 2 years ago
4
Support for CXSMILES

#49 Jha-Prajjwal closed 2 years 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 3 years ago
1
Remove vendered use of peewee

#41 adalke closed 3 years ago
1
organize command-line processing and move to click

#40 adalke closed 3 years ago
4
[WIP] Fragdb proposal

#39 adalke closed 11 months ago
1
Use SQLAlchemy to work with the database

#38 adalke opened 3 years ago
1
store fragments in a SQLite db instead of JSON-Lines

#37 adalke closed 3 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 5 years ago
1
--smallest-transformation-only doesn't work for some transformations

#20 mahendra-awale opened 5 years ago
0