Release Notes

v0.2.0 June 2021

General Notice

  • This package is built using OpenEye-Snowball==0.21.0 and the associated OpenEye-orionplatform and OpenEye Toolkits.

v0.1.9 November 2020

General Notice

  • This package is built using OpenEye-Snowball==0.20.0 and the associated OpenEye-orionplatform and OpenEye Toolkits.

New Floes

  • New Assign Partial Charges Floe which calculates partial charges of molecules.

  • New Calculate Dipole moment Floe which calculates dipole moment of molecules.

  • New Calculate Atropisomerism Floe which calculates atropisomerism of molecules.

v0.1.8 August 2020

General Notice

  • This package has been DEPRECATED and no longer contains any functioning floes or cubes.

v0.1.2

General Notice

  • Upgrades to OpenEye-orionplatform==0.1.14

New Floes

  • New SMARTS Torsion Scan Floe which uses a SMARTS pattern to specify torsions to be scanned.

  • New Complete Molecule Torsion Scan Floe which identifies rotatable bonds on each input molecule and performs a scan of each identified torsion.

New Cubes

  • New cube_TorsionScanReportCube which generates a multi-molecule Floe Report with graphs of the torsion scans.