PatWalters rd_filters issues

PatWalters / rd_filters

A script to run structural alerts using the RDKit and ChEMBL

MIT License

124 stars 36 forks source link

issues

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Revamp and simplify code, tests, build; add CI/CD

#27 dmyersturnbull opened 1 year ago
1
Fix explicit hydrogen smarts

#26 bp-kelley closed 1 year ago
0
Modifiying the output.csv to include FILTER columns per each applied filter

#25 boazi68 opened 2 years ago
0
Mismatching pattern due to RDKit aromaticity model

#17 DrrDom opened 2 years ago
1
more unixish behavior

#16 UnixJunkie opened 2 years ago
3
nowadays, my machine doesn't have python

#15 UnixJunkie closed 2 years ago
0
it would be safer to explicitly require the user to list on the command-line which rule set to use

#14 UnixJunkie opened 2 years ago
1
Bash wrapper

#13 UnixJunkie closed 2 years ago
0
fix RDFilters.evaluate return value when smiles conversion fails

#12 JohnRyanAudio closed 2 years ago
0
How is the priority defined ?

#11 MehdiABM closed 4 years ago
1
Stoping Early: Large Smi File

#10 jacob-r-anderson closed 4 years ago
1
inelegant exit for smiles file with no names

#9 MikeBowerReverie opened 4 years ago
3
BMS "contains_metal" filter hits aromatic sulfurs

#8 MikeBowerReverie closed 4 years ago
2
How are valence errors handled?

#7 mlkelly14 closed 4 years ago
1
multiprocessing

#6 shhong0 closed 4 years ago
1
conda installation

#5 ValeryPolyakov closed 2 years ago
8
SMARTS Parse error for rule 194

#4 pieterhbos closed 5 years ago
1
CF2 SMARTS

#3 adalke closed 5 years ago
3
make rd_filter as a python package

#2 hsiaoyi0504 closed 5 years ago
0
Python package

#1 hsiaoyi0504 closed 5 years ago
1