NanoFingerprint generation:
Given a nanocompound, a shell thickness and the maximum number of bonds per atom that are going to be represented in the NanoFingerprint, the system returns the NanoFingerprint of its shell and also the composition of the shell. The NanoFingerprint is a signature of the nanocompound based on frequency distribution scale of some specific small combinations of connected atoms.
Toxicity prediction:
We provide some equations to predict toxicity of nanocompounds extracted from several references.
You must introduce the required parameters for each equation and the system returns the toxicity level.
Subcomponent searching:
Given a nanocompound, a shell thickness and a subcomponent, the system returns the atoms in the nanocompound shell that are mapped to the subcomponent.
Nanocompound documentation