Ok , so the average size 781 byte. What's the max size of one molecule can be in theory?
2009/4/30 Greg Landrum <greg.land...@gmail.com>: > Yes, the database containing the 214K molecules is 167MB > > > On Thu, Apr 30, 2009 at 7:55 PM, Evgueni Kolossov <ekolos...@gmail.com> wrote: >> Thanks Greg, >> >> Unfortunately I do not quite got it - you mean the size of your >> example is 167240704 bytes? >> >> Regards, >> Evgueni >> >> 2009/4/30 Greg Landrum <greg.land...@gmail.com>: >>> [redirecting to list since this may be of general interest] >>> >>> Yes, I generally store molecules in databases in blob columns >>> containing the pickles. The primary reason for this is that one can >>> then skip all the work of parsing the molecule, perceiving the >>> chemistry, etc. >>> >>> I don't have a good general answer for how long pickles are. It really >>> depends on the molecules. One example I have handy is a sqlite >>> database containing the pubchem screening deck. The molecules are >>> stores as follows: >>> sqlite> .schema >>> CREATE TABLE molecules (compound_id varchar not null unique,molpkl blob); >>> sqlite> select count(*) from molecules; >>> 214178 >>> >>> % ls -l Compounds.sqlt >>> -rw-r--r-- 1 landrgr1 staff 167240704 Nov 22 07:28 Compounds.sqlt >>> >>> There is, no doubt, some overhead associated with the sqlite data, but >>> this gives a rough estimate. >>> >>> -greg >>> > -- Dr. Evgueni Kolossov (PhD) ekolos...@gmail.com Tel. +44(0)1628 627168 Mob. +44(0)7812070446
