[Zinc-fans] Getting single molecule files and applying functional group filters

[Lena Dolghih]

Hello,

I am learning about docking and using ZINC database in particular and I have two 
questions. 

First, once i download and unzip subset files that i want, is there an easy way 
to break the large mol2 file onto the separate molecule files?

Another question is more about docking but maybe you could help me. From 
literature i understand that once a database is selected, one applies 
physicochemical filters such as logP, MW etc.. to filter certain compounds out - 
and ZINC allows one to do that.


After that, however, there are also filters for undesirable functional groups 
(30 to 60 depending on citation) that are applied. As far as I understand, there 
is no such filtering in ZINC. And if so, I imagine that there have to be some 
kind of applications that would allow one to do that in an automated way. Could 
you let me know what program(s) i could use to do that?

Thank you,

Lena