Hi everyone,
I am new to babel, so I apologize if this has been solved elsewhere. I
googled for it and wasn't able to find an answer.
I have some multi-molecule SDF files from ZINC and simply want to filter
them down to keep only those with a molecular weight < 1000 and rotatable
bonds < 20. Pretty generous. Unfortunately,
obabel consolidated_zinc_ligands.sdf -O filtered.sdf --filter
"ROTATABLE_BOND<20"
doesn't work. ROTATABLE_BOND seems to not do anything. Reading a bit
implies that this is a prooperty that must be in the SDF file itself,
correct? Filtering on "MW<1000" works just fine, and it turns out that
this is a specific plugin.
There is a smarts query for identifying rotatable bonds:
[!$(*#*)&!D1]-!@[!$(*#*)&!D1]
And this works just fine, but I don't know how to specify the "<20" part.
It does seem to work; obabel converts most of the ligands, presumable
those that have at least one.
Any help would be very much appreciated.
Thanks!
-denny-
------------------------------------------------------------------------------
Shape the Mobile Experience: Free Subscription
Software experts and developers: Be at the forefront of tech innovation.
Intel(R) Software Adrenaline delivers strategic insight and game-changing
conversations that shape the rapidly evolving mobile landscape. Sign up now.
http://pubads.g.doubleclick.net/gampad/clk?id=63431311&iu=/4140/ostg.clktrk
_______________________________________________
OpenBabel-discuss mailing list
OpenBabel-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
