That's a great idea. Do you know what approximate or typical reduction in memory used is obtained in the pickling process? Thanks, Gonzalo
-----Original Message----- From: Greg Landrum [mailto:greg.land...@gmail.com] Sent: 24 July 2012 17:40 To: Gonzalo Colmenarejo-Sanchez Cc: rdkit-discuss@lists.sourceforge.net Subject: Re: [Rdkit-discuss] speed of SMARTS matches calculations On Tue, Jul 24, 2012 at 5:18 PM, Gonzalo Colmenarejo-Sanchez <gonzalo.2.colmenar...@gsk.com> wrote: > > In your note below you talk about saving a molecule in a binary format. By > this you mean a fingerprint? But in that case you wouldn't be able to perform > SMARTS matches, right? Only at most approximate Tversky similarity > calculations, only if your SMARTS is a valid SMILES. > No, molecules can be converted to a binary string and either placed in an std::string or sent to a stream using the static method MolPickler::pickleMol (http://www.rdkit.org/docs/cppapi/classRDKit_1_1MolPickler.html#afa672cb0d6f5c5171273e63d768ed9a8) These strings can be converted back into molecules using the ROMol constructor that takes an std::string (there are also MolPickler methods that can be used). These "pickled" molecules can be very quickly converted back to ROMols and are a pretty efficient way to store molecules that you are going to be working with repeatedly. -greg ------------------------------------------------------------------------------ Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
