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ur-whitelab
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exmol
Explainer for black box models that predict molecule properties
https://ur-whitelab.github.io/exmol/
MIT License
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Update Citations
#146
whitead
opened
8 months ago
0
Issue 144 - remove langchain
#145
geemi725
opened
10 months ago
0
Remove Langchain from package - just use OpenAI
#144
whitead
opened
10 months ago
0
Added check to keep consistency with alphabet
#143
whitead
closed
10 months ago
1
BBB example for LIME
#142
hgandhi2411
opened
10 months ago
1
cf changes to explain AMES chemprop toxicity
#141
amirtha-montai
closed
1 year ago
0
Logic behind presence check in text_explain
#140
hshany
opened
1 year ago
0
STONED implementation adds nitrogen
#139
TheGoldstone
closed
10 months ago
1
Issue-137, import exmol not working with python 3.11
#138
geemi725
closed
1 year ago
3
error while importing exmol
#137
metma99
opened
1 year ago
1
Reproducibility and reliability of ECFP descriptors
#136
subercui
opened
1 year ago
3
Descriptor attribution plot-- suptitle is lowercase
#135
geemi725
opened
1 year ago
0
implement option for substructure_preserver in generated Examples space
#134
ChrisCollison
opened
1 year ago
0
Nle lc
#133
whitead
closed
1 year ago
0
`plot_descriptors()` occasionally throws a KekulizeException
#132
hgandhi2411
opened
1 year ago
2
Switch to langchain
#131
whitead
closed
1 year ago
0
Fixed disconnected SMILES components
#130
whitead
closed
1 year ago
0
Exception when calling sample_space with preset='synspace'
#129
PatWalters
closed
1 year ago
4
Fix typo in exmol.py
#128
eltociear
closed
1 year ago
0
v3.0 Release
#127
whitead
closed
1 year ago
0
sklearn pin versions on tutorials
#126
whitead
closed
1 year ago
1
Added synspace method
#125
whitead
closed
1 year ago
0
Update LIME results
#124
hgandhi2411
closed
1 year ago
1
Replace Chemed with SmallWorld
#123
whitead
opened
1 year ago
1
Update README
#122
whitead
opened
1 year ago
0
run_STONED couldn't generate SMILES after 30 minutes
#121
qcampbel
closed
1 year ago
3
Scents final
#120
aditis44
closed
1 year ago
2
Nle improvements
#119
whitead
closed
1 year ago
0
Fixed partials and objects in sample space
#118
whitead
closed
1 year ago
0
Aromatic Names
#117
whitead
opened
1 year ago
0
Object has no attribute '__code__'
#116
oiao
closed
1 year ago
5
Don't print anything for ECFP if functional group name is `None`
#115
whitead
closed
1 year ago
1
Merge of code for text explanation results
#114
whitead
closed
1 year ago
0
Handle multiple base molecules
#113
hgandhi2411
closed
1 year ago
0
Text explanations
#112
hgandhi2411
closed
1 year ago
1
NLP code to get NLEs
#111
hgandhi2411
closed
1 year ago
1
Added docs on using custom surrogate models
#110
hgandhi2411
closed
1 year ago
0
Custom Surrogate Models
#109
whitead
closed
1 year ago
1
Move from rdkit-pypi to rdkit
#108
whitead
closed
2 years ago
0
Fixed plotting bug
#107
whitead
closed
2 years ago
0
ECFP plot is not returning svg
#106
whitead
closed
2 years ago
0
Easier usage of lime_explain
#105
hgandhi2411
closed
2 years ago
1
Easier usage of explain
#104
whitead
closed
2 years ago
4
Add table of contents
#103
whitead
closed
2 years ago
0
molecule attribution depiction in README
#102
whitead
closed
2 years ago
1
Fixed API strings
#101
hgandhi2411
closed
2 years ago
0
Similarity maps using tstats
#100
hgandhi2411
closed
2 years ago
0
User can decide to use sanitization for SMILES strings
#99
hgandhi2411
closed
2 years ago
0
Added placeholder PNGs to lime
#98
whitead
closed
2 years ago
0
Stopped stripping chirality in sanitize
#97
whitead
closed
2 years ago
3
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