[Zinc-fans] the number of molecules in the mol2 file is not enough!

John J. Irwin jji at cgl.ucsf.edu
Wed Mar 11 09:37:53 PDT 2009


Hi Qixu

Thanks for your email.

CAI Qixu wrote:
> Hi, everyone. I am new to ZINC, and have some questions about ZINC.
> 1, I download the mol2 file and the table from the zinc, but I find
> the number of the molecules in the mol2 file is less than the
> molecular number in the table! Why???
If you tell me which subset you downloaded, I will check.  If you send
me the numbers of molecules in each list (off the list), that will save
me time, and help me to answer you more quickly.

Some subsets don't get exported correctly.  When I find these I try to
put them right.  Of course there should be perfect agreement, but
discrepencies under 1% are normal and, using my current protocols,
challenging to avoid. I will look promptly at differences over 1% and
try to put it right asap.
> 2, Is there some useful methods for calculate the number of the
> molecules in the mol2 file???
> Thank you very much!!!
grep -c '@<TRIPOS>MOLECULE' *.mol2

John
UCSF ZINC Team


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