Release Notes¶
v0.3.0 December 2021¶
General Notice¶
This package is built using
OpenEye-orionplatform==4.2.5
,OpenEye-toolkits==2021.2.0
, andOpenEye-Snowball==0.23.0
.
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.