Secondly, the molecular structures or sequences of another molecular object from interaction data are provided to calculate the corresponding molecular features.
are called molecular objects (referred as MOs).
Herein, the authors integrated the corresponding molecular wrappers and realized the molecular information exchange between different molecular objects.
The PyGetMol module is responsible for obtaining and reading various molecular objects, and it contains three functions for downloading molecular objects (Getmol, GetProtein, GetDNA) and various functions for reading molecular objects.
The check and preprocessing for various molecular objects is of high importance for subsequent descriptor calculation and data analysis, especially those molecular objects from web sources.
For each pair of connected molecular objects, there is a record in the adjacency.
A component physically contains all the properties of a kind of molecular objects.
Basic molecular topology does not represent 3D features of molecular objects, so distinctively different 3D molecular objects may have identical MCDL composition and connectivity modules (e.g., conformers and stereoisomers).
First, basic theoretical principles used to describe magnetic molecular objects, transition metal complexes, and the molecular spin are presented.
Once these molecular objects are successfully obtained, the back end calculating program could call them to calculate the corresponding molecular descriptors.
