Re: [Rdkit-discuss] any want to get the current RDKit version?

[Greg L. <gre...@gm...>]

On Mon, Jan 25, 2010 at 6:07 PM, Andrew Dalke <da...@da...> 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