François Bérenger

a shell script will be fine

some 2D/3D chemical space visualisation

4

Should be able to handle thousands of molecules. Implement something along the lines of the rubber band method from data warrior.

molenc_ph4.py: drop transparency from bild files

1

since transparency is broken in Chimera, dot-surface the spheres using a generalized spiral, different radii, colors and number of points?

Roughness of Molecular Property Landscapes and Its Impact on Modellability https://pubs.acs.org/doi/full/10.1021/acs.jcim.2c00903

- some rdkit-based script for confgen; https://github.com/UnixJunkie/smi2sdf3d

Dimorphite-DL for protonation; http://durrantlab.com/dimorphite-dl/

QR space

2

I.e. (partial_charge, radius). Might be an interesting alternative to the current atom typing scheme. Will be parameterized by a FF choice (e.g. MMFF94).

add L_1 norm

2

aka "Manhattan distance" it is supposed to behave well in high dimensions