Molecular descriptors metadata

Hi,


Is it possible to get information about descriptors. For example is descriptor topological, charge related etc.





regards,


Geven

Hi,





at present all descriptors we provide are topological. Even charge is calculated on topological bases, the possible geometries are not considerd. Perhaps one slight exception to this rule is HBDA (hydrogen bond donor and acceptor) prediction which tries to recognize potential intramolecular hbond formation, that to some extent is related to geometry. But the actual calculation does not use any 3D data, in that sense even this descriptor is topological.





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Miklos

Hi,





thank you for your reply. Yes it answered my question.





Regards,


Geven