alvaBuilder v1.0.10:
- added SMILES column when exporting molecules in Excel format
- improved GUI to relocate an alvaRunner project if the file path has changed
- fixed Copy Scaffold as SMILES
- fixed potential runtime error when using alvaRunner project on Apple M1/M2 CPU
alvaDesc v2.0.16:
- enabled BLI calculation for disconnected structures
- enabled Intrinsic state pseudoconnectvity indices calculation for disconnected structures
- fixed Copy Scaffold as SMILES
- fixed Z coloring for PCA and t-SNE charts
- fixed ‘3D coordinates’ value in Molecule detail when dealing with SDF/MOL2 files
- fixed QED calculation (could affect molecules including isotopic hydrogens)
- fixed No. value in the molecule detail panel when the dataset is sorted or filtered
alvaModel v2.0.8:
- improved Bemis-Murcko framework identification, including exocyclic double bonds in scaffolds and linkers (Prediction detail)
- fixed color of histograms of the model test set
- fixed potential runtime error when using Apple M1/M2 CPU
alvaMolecule v2.0.6:
- minor fixes
alvaRunner v2.0.8:
- improved Bemis-Murcko framework identification, including exocyclic double bonds in scaffolds and linkers (Prediction detail)
- fixed potential runtime error when using Apple M1/M2 CPU