Icon

ADME and molecular properties

This directory contains 3 workflows.

IconADME 

Calculates ADME properties with QikProp. [32100] 21.2.0 See more details on https://kni.me/w/RpztARBF0SQ3TAbw

IconAtropisomerism 

Detects atropisomers in input structures. Each rotatable bond is sampled, and energies are calculated. If the energy difference between the lowest and the […]

IconESP surface 

Runs a semiempirical calculation to optimize the ligand geometry and generates the ESP surface. [32678] 21.2.0 See more details on […]