[chemfp] chemfp-1.0 on Windows

[Andrew Dalke]

Hi Chris,

On Sep 27, 2011, at 11:17 AM, Chris Morley wrote:

> I'm having some difficulties with chemfp-1.0 on Windows 7, Python 2.7.1, some of which are due to my unfamiliarity with python, and so probably not specific to chemfp.


I've been trying to reproduce this but haven't yet succeeded.

I installed Visual Studio Express 2010; which version of Visual Studio are you using?



> A "k-nearest neighbor search" with simsearch worked ok, as did ob2fps. But anything involving arena.py crashes:

 ...

> File "C:\Users\Christopher\Documents\CHEM\chemfp-1.0\chemfp\arena.py", line 54

> 2, in reorder_fingerprints

>   new_ids = [fingerprints.ids[item.index] for item in ordering]

> MemoryError


I'm looking at that code and I can't see what would cause a MemoryError there. That's a Python exception, saying that it's out of memory.

I suppose I could have a memory leak, but I try really hard to not allocate in my C code.

How big is the input fingerprint file?

Someone else privately reported a bug in the simsearch code on Linux, so I know there's an error there somewhere. I just wish I could reproduce it -- or them.

Cheers,

				Andrew
				dalke at dalkescientific.com