Types of molecular Descriptors

hi,





i read your help for SCREENMD,





"Warning! To use ScreenMD a valid license key is needed. When no valid license key is found in the home directory, ScreenMD runs in demo mode, where the number of molecular descriptors to be processed is limited to 2000 (thus if several types of molecular descriptors are generated, then the number of structures may be limited to few hundreds)."





1. My doubt is that what do you mean, 2000 molecular descriptors?


2. Is that the number represents descriptors like LogP, LogD, HBD etc


3. Total how many no of Descriptors are providing for Screening.


4. i found only 9 descriptors, so can we add more???





regards,

Quote:

1. My doubt is that what do you mean, 2000 molecular descriptors?

I mean 2000 pieces of descriptors, regardless the number of input molecules. For instance, if you have 1000 molecules in the input, and you generate/screen Cfp and Pfp at the same time for each molecule, then the 2000 descriptors allowed without a license key is all used.


Apparently, this limitation applies to one run of screenmd, so if you re-run the application, another batch of molecules/descriptors can be processed.





However, all this limitation is unimportant as you may apply for trial licenses. Besides, if you are in the academia, you are entitled for free license, read details here: http://www.chemaxon.com/forum/ftopic193.html

Quote:

2. Is that the number represents descriptors like LogP, LogD, HBD etc

Any kind of descriptor, even your custom descriptors are considered not just those delivered by ChemAxon.

Quote:

3. Total how many no of Descriptors are providing for Screening.

You mean different types of descriptors? Just try generatemd -L, it list all that are currently available.

Quote:

4. i found only 9 descriptors, so can we add more???

You can, follow this link first: http://www.chemaxon.com/jchem/doc/guide/screen/index.html#custom


then this one http://www.chemaxon.com/forum/ftopic352.html can also be useful.





Regards,


Miklos