You talk about molecular descriptors, but you are only dealing with molecular fingerprints?

[UnixJunkie]

Hello,

Am I right?

In my experience, molecular weight would be a molecular descriptor (one number for one molecule).
A molecular fingerprint is something else (one vector for one molecule).

Regards,
F.

[WhitestoneYang]

Hello,

Am I right?

In my experience, molecular weight would be a molecular descriptor (one number for one molecule). A molecular fingerprint is something else (one vector for one molecule).

Regards, F.

Hi,

Thank you for your opinion!

Molecular descriptors, in my opinion, are ways for representing molecules that can reflect their characteristic properties, including their structural, topological, physical, chemical, and chemometric properties. If a fingerprint is read more narrowly (surely it can be explained more general), it is more likely to be topological or fragmentary, like the often used MACC/ECFP, etc.

Other descriptors, like EstateIndices, may be closer to what you meant by "one number for one molecule", although there are more than 70 numbers to define the molecule.

RDKitDescriptors, is more like a hybrid descriptors, because it includes a variety of description types.

However, that is simply based on my understanding. I'd be interested in hearing more from you.

Regards,
W.