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IBM
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pychemex
Python library for Cheminformatics ML model explainability
Apache License 2.0
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H10: What is your Chemical Space?
#19
Alex-AMC
opened
3 years ago
2
H9: Fragment Based Descriptor Contribution
#18
Alex-AMC
opened
3 years ago
0
H8: how similar are other molecules?
#17
JJanowiak
opened
3 years ago
1
Categorise Descriptors
#16
JJanowiak
opened
3 years ago
1
H7: How do specific fragmetns contribute to the predicted property?
#15
JJanowiak
opened
3 years ago
0
H6: How well are specific transformations predicted?
#14
JJanowiak
opened
3 years ago
0
H5: How well are molecules with specific fragments predicted?
#13
JJanowiak
opened
3 years ago
0
H4: Any similar molecules / fragments?
#12
JJanowiak
opened
3 years ago
0
H3: Descriptor to fragment structure
#11
JJanowiak
opened
3 years ago
1
H2: How do molecules with this fragment compare?
#10
JJanowiak
opened
3 years ago
0
H1: How does my molecule compare?
#9
JJanowiak
opened
3 years ago
0
Summarise key finding from the PoC
#8
JJanowiak
opened
3 years ago
0
Present key findings from the PoC
#7
JJanowiak
opened
3 years ago
0
Train a set of models
#6
JJanowiak
opened
3 years ago
2
Calculate a lot of features for the sample dataset
#5
JJanowiak
closed
3 years ago
8
Check out AIX 360 and see how easy it is to use
#4
JJanowiak
closed
3 years ago
2
create a list of hypothesis for PoC 1
#3
JJanowiak
closed
3 years ago
1
Try rdkit mmpdb to see if suitable
#2
JJanowiak
opened
3 years ago
4
Source sample data
#1
JJanowiak
closed
3 years ago
0