Small Molecule Modeling Release Notes
v2.0.1 February 2025
General Notice
This package is built using
OpenEye-orionplatform==6.2.0,OpenEye-toolkits==2024.2.0, andOpenEye-Snowball==0.29.1.
Floe Updates
The OEDocking - Dock into an Active Site for Virtual Screening Floe has been improved to provide clash-free docked poses by default. A new parameter quality has been added to the floe regarding the quality of output desired. The default setting Refined refers to optimizing the generated docked poses if there were any existing clashes. The Classic option does not perform any post optimization for clashes. The STMD option produces multiple clash-free poses, as recommended for Short Trajectory Molecular Dynamics.
The SZYBKI - Small Molecule Minimization Floe has a new parameter, H-only Optimization, enabling optimization of only the hydrogen atoms in the molecule.
The SZYBKI - Single point MMPBSA Floe now contains a new parameter, Use input charges, enabling the floe to work with existing charges in the molecule and bypassing assignment of AM1BCCELF10 charges.
The Dataset Classification – Bemis-Murcko Floe includes a bug fix for auto-detecting field names, which previously caused the floe to hang.
The EON - Shape and Electrostatic Similarity Alignment Floe has been modified to use cubes from snowball. The following snowball cubes are used, replacing the local cubes: