CCL: New versions of alvaBuilder, alvaDesc, alvaModel, alvaMolecule and alv



 Sent to CCL by: "Andrea  Mauri" [andrea.mauri*o*alvascience.com]
 Dear All,
 I am glad to share that we just released new versions of alvaBuilder, alvaDesc,
 alvaModel, alvaMolecule and alvaRunner. You can check our tools at
 https://www.alvascience.com/
 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
 Best regards,
 Andrea Mauri