issues
search
IBM
/
Hestia-OOD
Independent evaluation set construction for trustworthy ML models in biochemistry
https://ibm.github.io/Hestia-OOD/
MIT License
7
stars
1
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
🪲 Bug fix: self.sim_df no longer exists
#68
RaulFD-creator
closed
2 days ago
0
🛠️ Code-dev: More convenient storing of meta-data
#67
RaulFD-creator
closed
2 days ago
0
🪲 Bug fix: Normal alignment `int` for mmseqs_v
#66
RaulFD-creator
closed
2 days ago
0
🛠️ Code-dev: Add support for peptides similarity in HDG
#65
RaulFD-creator
closed
2 days ago
0
Bug fix: peptides similarity support for None df_target
#64
RaulFD-creator
closed
2 days ago
0
📝 Docs: Updated documentation
#63
RaulFD-creator
closed
2 days ago
0
🛠️ Code-dev: Added supprot to needle similarity
#62
RaulFD-creator
closed
2 days ago
0
🛠️ Code-dev: Implemented #33. AU-GOOD for arbitrary target distribution
#61
RaulFD-creator
closed
2 days ago
0
🛠️ Code-dev: Substitute `calculate_similarity` for specialised functions
#60
RaulFD-creator
closed
2 days ago
0
Prepare version 0.0.32
#59
RaulFD-creator
closed
2 weeks ago
0
🛠️ Code-dev: Added support for filtering within `sim_df2mtx`
#58
RaulFD-creator
closed
2 weeks ago
0
🛠️ Code-dev: Added support for filtering within `sim_df2mtx`
#57
RaulFD-creator
closed
2 weeks ago
0
🛠️ Code-dev: Optimised `sim_df2mtx`
#56
RaulFD-creator
closed
3 weeks ago
0
🛠️ Code-dev: Optimised memory use for `fingerprint_alignment`
#55
RaulFD-creator
closed
3 weeks ago
0
🪲 Bug fix: Embeddings query not queries
#54
RaulFD-creator
closed
1 month ago
0
🛠️ Code-dev: Revisions to `similarity` and `clustering` algorithms
#53
RaulFD-creator
closed
1 month ago
0
🛠️ Code-dev: `min_threshold` partition calculation to 0.
#52
RaulFD-creator
closed
1 month ago
0
Remove tmp directory when exception occurs
#51
RaulFD-creator
opened
1 month ago
0
Optimising connected components clustering
#50
RaulFD-creator
opened
1 month ago
0
🪲 Bug fix: Improved output for fingerprint alignment
#49
RaulFD-creator
closed
1 month ago
0
🛠️ Code-dev: Only import wilcoxon when needed
#48
RaulFD-creator
closed
1 month ago
0
🛠️ Code-dev: Multiple foldseek metrics
#47
RaulFD-creator
closed
1 month ago
0
🛠️ Code-dev: change default settings for mmseqs alignment
#46
RaulFD-creator
closed
1 month ago
0
🪲 Bug fix: Similarity arguments does not overrule parameters
#45
RaulFD-creator
closed
1 month ago
0
🚀 Release: v.0.0.29
#44
RaulFD-creator
closed
1 month ago
0
🪲 Bug fix: `self.df` should have been `self.data`
#43
RaulFD-creator
closed
1 month ago
0
Small changes and bug fixes
#42
RaulFD-creator
closed
1 month ago
0
🛠️ Code-dev: Minor improvements to FP alignment
#41
RaulFD-creator
closed
1 month ago
0
🪲 Bug fix fd7aab7f452d60964b7604090e5cda0e739c5e51: FP name change to…
#40
RaulFD-creator
closed
1 month ago
0
Similarity metrics fail if the SMILES have problems when loading to RDKit
#39
RaulFD-creator
closed
1 month ago
1
Quality of life improvements to `calculate_similarity` input format
#38
RaulFD-creator
closed
1 month ago
0
Several small updates
#37
RaulFD-creator
closed
1 month ago
0
When calculating partitions the min_threshold should be used as well for calculating the similarities
#36
RaulFD-creator
closed
1 month ago
0
Add option for `get_partitions` to filter partitions with not enough test samples
#35
RaulFD-creator
closed
1 month ago
0
👷 Maintenance: Foldseek bug fixes and optimisation
#34
RaulFD-creator
closed
1 month ago
0
AU-GOOD for target distribution
#33
RaulFD-creator
closed
2 days ago
0
Bug fix: sim_df2mtx introduced as metric the value target
#32
RaulFD-creator
closed
1 month ago
0
🛠️ Code-dev: Extended sim_df2mtx to work with different query and target sizes
#31
RaulFD-creator
closed
1 month ago
0
🪲 Bug fix #29
#30
RaulFD-creator
closed
1 month ago
0
Calculate similarity issue when query and target dataframes are not the same
#29
rahulnair23
closed
1 month ago
0
🪲 Bug fixes: MAP4 is not a binary FP and Tanimoto is no longer the unique similarity for molecules
#28
RaulFD-creator
closed
1 month ago
0
🪲 Bug fix: RDKit similarities are incompatible with MAPchiral FPs
#27
RaulFD-creator
closed
1 month ago
0
🪲 Bug fix: introduced in previous release
#26
RaulFD-creator
closed
2 months ago
0
New distance to similarity calculation
#25
RaulFD-creator
closed
2 months ago
0
🚀 New fingerprints for computing molecular similarity
#24
RaulFD-creator
closed
2 months ago
0
📝 Docs: Updated example in documentation
#23
RaulFD-creator
closed
2 months ago
0
Enhanced similarity metrics for fingerprints and emebeddings
#22
RaulFD-creator
closed
2 months ago
0
Implementation of #18
#21
RaulFD-creator
closed
2 months ago
0
Merging multiple updates including implementation of #17
#20
RaulFD-creator
closed
2 months ago
0
Compute distance for fingerprint alignment with Scipy instead of RDkit
#19
RaulFD-creator
closed
2 months ago
1
Next