[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 On Thu, Apr 30, 2009 at 10:55 AM, Evgueni Kolossov <ekolos...@gmail.com> wrote: > and what's the length of Pickles? > > 2009/4/30 Evgueni Kolossov <ekolos...@gmail.com>: >> Greg, >> >> In this case you probably storing Pickles into database together with >> fingerprints. Am I right? >> >> Regards, >> Evgueni >> >> 2009/4/30 Greg Landrum <greg.land...@gmail.com>: >>> nope... the transformation is a lossy one >>> >>> On Thu, Apr 30, 2009 at 9:56 AM, Evgueni Kolossov <ekolos...@gmail.com> >>> wrote: >>>> Hi Greg, >>>> >>>> Another probably stupid question - is it possible to re-create ROMol >>>> from fingerprints? >>>> >>>> Regards, >>>> Evgueni >>>> >>> >> >> >> >> -- >> Dr. Evgueni Kolossov (PhD) >> ekolos...@gmail.com >> Tel. +44(0)1628 627168 >> Mob. +44(0)7812070446 >> > > > > -- > Dr. Evgueni Kolossov (PhD) > ekolos...@gmail.com > Tel. +44(0)1628 627168 > Mob. +44(0)7812070446 >
