[Open Babel] Help with FastSearch

Hello Babelers, I'm trying to follow http://openbabel.org/wiki/Tutorial:Fingerprints and obabel -H fs on my data but I have some strange digressions from the tutorial. First, I'm not convinced that the index was built correctly (although there were no error messages to imply that it failed). If

[Open Babel] Problem for installing Open babel

Dear sir, I'd like to install the Open babel and I follow the installation guide from the following website,http://openbabel.org/wiki/Install_(source_code). After I type make 21 | tee make.out, I got he error as attached file. cmake.out Description: Binary data make.out Description: Binary

Re: [Open Babel] OpenBabel-discuss Digest, Vol 60, Issue 4

Hi Kitty, I'm not sure what the issue is but if you are using a Mac I would strongly suggest you instal ChemSpotlight which includes Open Babel http://chemspotlight.openmolecules.net/ Cheers, Chris -- Message: 3 Date: Fri, 27 May 2011 07:38:01 +0700 From:

Re: [Open Babel] Using Pybel with 64 bit Python?

The Open Babel DLL we provide is 32-bit, and the Python bindings are compiled against 32-bit Python, and so (for one or both of these reasons) won't work with 64-bit Python. It's possible to compile a 64-bit Open Babel though, but it's difficult for us to maintain two distributions at the same

Re: [Open Babel] Help with FastSearch

On 27/05/2011 22:58, A. Heifets wrote: I'm trying to follow http://openbabel.org/wiki/Tutorial:Fingerprints and obabel -H fs on my data but I have some strange digressions from the tutorial. First, I'm not convinced that the index was built correctly (although there were no error messages to

[Open Babel] implicit hydrogen count on sulfur

One of RDKit MACCS key definitions is [!#6;!#1]~[!#6;!#1;!H0] I'm working on my test suite for those definitions, as mentioned in my previous email. Here's a test case mol = pybel.readstring(smi, [U]S(C)C) matcher = pybel.Smarts([!#6;H0]) matcher.findall(mol) [(1,), (2,)] matcher =