On Mon, Jan 25, 2010 at 6:07 PM, Andrew Dalke <dalke@...> 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:
>>> from rdkit.Chem import rdmolops
>>> from rdkit.Chem import rdMolDescriptors
That's part of it. The next part is the boost version, which is also
now available (see my previous post from this morning):
>>> from rdkit import rdBase
I guess the RDKit version (rdBase.rdkitVersion) could also be
important, though it encompasses much more variability than just the
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
- 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?