On Mon, Jan 25, 2010 at 6:07 PM, Andrew Dalke <[email protected]> wrote: > On Jan 25, 2010, at 5:05 PM, Greg Landrum wrote: >> ha... if only I could do metaphorical releases. > >> Improving the release process is on my list of things that ought to be >> done. The cmake-based build system should make that easier, but it's >> still going to take some time. > > Just remember, metaphorical releases are not like a piece of cake, they *are* > a piece of cake. Since otherwise it would be a simile.
:-) >> I just checked in the change. > > Okay. Now in a related question, I read > > > ****** Release_Q32009_1 ******* > (Changes relative to Release_Q22009_1) > > !!!!!! IMPORTANT !!!!!! > - Due to bug fixes in the boost random-number generator, RDK > fingerprints generated with boost 1.40 are not backwards > compatible with those from earlier versions. > > > Is there any way to get this version information as well? Ideally I would > like a short, identifier which uniquely identifies the fingerprint scheme, > but I'm happy enough to synthesize my own if I have base information. This > might be the boost version, or a bit of code which acts differently depending > on the underlying operations. > The fingerprinting functions already have version numbers assigned to them. I exposed this information to python this morning: [4]>>> from rdkit.Chem import rdmolops [5]>>> rdmolops.__LayeredFingerprint_version__ Out[5] '0.2.1' [6]>>> rdmolops.__RDKFingerprint_version__ Out[6] '1.0.0' [7]>>> from rdkit.Chem import rdMolDescriptors [8]>>> rdMolDescriptors.__MorganFingerprint_version__ Out[8] '0.1.0' That's part of it. The next part is the boost version, which is also now available (see my previous post from this morning): [10]>>> from rdkit import rdBase [11]>>> rdBase.boostVersion Out[11] '1_41' I guess the RDKit version (rdBase.rdkitVersion) could also be important, though it encompasses much more variability than just the fingerprint versions. But all these pieces of information don't really address the compatibility problem: fingerprints between different versions of the RDKit or different boost versions are often, but not always, compatible with each other. For example, the following combinations of versions should give compatible fingerprints: - RDKit 2009Q3_1+boost 1.40; RDKit 2009Q4_1+boost 1.40; RDKit 2009Q3_1+boost 1.41; RDKit 2009Q4_1+boost 1.41 These combinations should also be compatible with each other, but not with those above: - RDKit 2009Q3_1+boost 1.39; RDKit 2009Q4_1+boost 1.39; RDKit 2009Q3_1+boost 1.38; RDKit 2009Q4_1+boost 1.38 It would be nice to have versioning information associated with the fingerprints that somehow captures this information, but I haven't figured out a reasonable way of doing this... any ideas? -greg ------------------------------------------------------------------------------ The Planet: dedicated and managed hosting, cloud storage, colocation Stay online with enterprise data centers and the best network in the business Choose flexible plans and management services without long-term contracts Personal 24x7 support from experience hosting pros just a phone call away. http://p.sf.net/sfu/theplanet-com _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
