Hello.
I’m using the “RDKIT Descriptor Calculation” Node and it’s generating several descriptors, some of which are the following and I would like to know what they stand for or indicate:
LabuteASA
SMR
FractionCSP3
Chi0v…chi2n
kappa1, kappa2…
peoe_VSA1…
MQN1…MQN42
Also, Is there any manual I can get those detailed information about the descriptors from?
Thank you in advance.
Hi @Razanknime_123 and welcome to the KNIME community
The best place to obtain complementary information about the RDKit functionalities is at its own web page:
https://www.rdkit.org/docs/GettingStartedInPython.html
More specifically, you have the “List of Available Descriptors” with explanations accessible at the following link:
https://www.rdkit.org/docs/GettingStartedInPython.html#descriptor-calculation
Most of the descriptors are detailed along with the paper reference where they are really thoroughly described, although not that easy to understand all of them. Those that do not come with a paper reference are most of them obvious (e.g. NumSpiroAtoms) and come with a short clear enough explanation (e.g. atoms shared between rings that share exactly one atom) or can be found by doing a short internet search.
Other links with explanations on molecular descriptors:
http://www.cadaster.eu/sites/cadaster.eu/files/challenge/descr.htm
http://www.talete.mi.it/help/dproperties_help/index.html?p_vsa_like_descriptors.htm
https://onlinelibrary.wiley.com/doi/book/10.1002/9783527618279
Hope these few references help.
Best
Ael
