CCL: New versions of alvaBuilder, alvaDesc, alvaModel, alvaMolecule and
alv
- From: "Andrea Mauri"
<andrea.mauri,+,alvascience.com>
- Subject: CCL: New versions of alvaBuilder, alvaDesc, alvaModel,
alvaMolecule and alv
- Date: Thu, 20 Apr 2023 10:44:07 -0400
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