On Wed, Jan 27, 2010 at 3:58 AM, Andrew Dalke <[email protected]> wrote: > On Jan 26, 2010, at 6:55 AM, Greg Landrum wrote: >> 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' > > Just a note that leading and trailing "__"s are reserved > for the Python implementation.
For some reason, despite the fact that I've been using Python for more than 10 years, I cannot retain the rules/conventions for underscores in my head for more than a week at a time. I need to have the relevant portions of PEP8 tattooed on my forearm. ;-) > Removing the trailing "__" should be fine, but why even > have the leading "__"? I want something there to prevent the version names from polluting the module namespaces too much. For example, they shouldn't show up as options in "normal" command completion operations. I switched all the version names to a single leading underscore: [2]>>> rdmolops._LayeredFingerprint_version Out[2] '0.2.1' etc. > >> 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 > > Oh! Another note: the docstring from rdbase says > > No user-serviceable parts inside. > > ;) I had already removed that. :-) >> 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 > > Ooof. I see your point. But isn't that something to push down > into the __LayeredFingerprint_version__ string? That is, what's > the purpose of the version number that's there, if it can't be > used as a way to test if two fingerprints can be compared? > > Perhaps there could be an ugly set of #defines, to get a > unique number based on the relevant factors? > > #if BOOST_VERSION >= 140 > LayeredFingerprint_version = "1.1" > #else > LayeredFingerprint_version = "1.0" > #endif > > That's doable, but it's going to be ugly and a bit fragile. It's a topic that deserves a bit of thought. It's clearly not going to be resolved for this release. -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
