Q. I would like a way to see properties of a molecule changing in real time as I edit a structure in the Workspace as opposed to submitting a property calculation job for each modification.
A. Our Interactive Properties tool (medchem_molprop_gui.py) provides real-time feedback on the ligand structure in the Workspace. The 2D image is output to the Project Table along with molecular weight, AlogP, polar surface area, rotatable bonds, H-bond donors, H-bond acceptors, and the SMILES string for the molecule.
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Q. Is there a way to compute the angle between two aromatic rings in the Workspace structure?
A. Yes, the planar angle can be computed with Planar Angle Measurement (planar_angle_gui.py). You can simply pick the first three atoms and then the second three atoms in the Workspace or specify a SMARTS pattern for each ring, and the measurement is then displayed in the Planar Angle Measurement panel.
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