Beta Release 1.4 of MolBook UNIPI is now available!

Di | |
Commenti disabilitati su Beta Release 1.4 of MolBook UNIPI is now available!

11/10/2023 – Beta Release 1.4 of MolBook UNIPI is available. Try it!

Click here to download it.

Release 1.4 Beta:

  • Added model for prediction of binding to plasma albumin in the ADMEPred tool
  • Added ReactionSearcher tool
  • Included the possibility of protonating molecules at physiological pH
  • Added minimization process during 3D coordinate generation
  • Fixed bug when exporting sdf files (occured if the database had field whose name started with “_”)

Beta Release 1.3 of MolBook UNIPI is now available!

Di | |
Commenti disabilitati su Beta Release 1.3 of MolBook UNIPI is now available!

08/07/2023 – Beta Release 1.3 of MolBook UNIPI is available. Try it!

Click here to download it.

Release 1.3beta:

  • Added function to represent compounds with the ACS 1996 style.
  • Included option to export databases as Word files.
  • Changed layout when switchin to TableView (now the table fill completly the tab).
  • Added widget to dynamically change the number of columns in grid view.
  • Added export button to export grid view as pdf.
  • Added context menu on columns of the main table. (For deleting, renaming and hiding the column)
  • Added function (in the context menu) to copy and paste molecules even from one project to another.
  • Added function (in the context menu) to directly copy the SMILES of selected moleucle.
  • Changed fingerprint for similarity search to RDKit.
  • Automatic update of width of new columns when importing/adding data.
  • Added 3D Viewer (in the context menu) to show 3D structure of the molecule.
  • Added function for searching similar compounds on ChEMBL and RCSB.
  • Added function to fetch data about compounds with reported activity against a target from ChEMBL.
  • Columns can be moved. In this way it is possibile to change the order.
  • Added label to display number of selected records (both in the project table end grid view).
  • Added button for closing tabs
  • Corrected bug when tab name is changed after the moving the “*” was put into a different tab.
  • Corrected bug when opening the compounds for editing with short cut the SMILES text field was deleted.
  • Added function for resetting.
  • ADMEPred included for prediction of BBB and HIA passage