[Rdkit-discuss] Problems with Cartridge since Q3 2014 release

Hi all, since the new release I'm experiencing problems with exact structure search in the cartridge. If an index is defined on the mol column exact structure search ( @= ) doesn't work (i.e. yields no results). I tried it with rdkit compiled from source under CentOS 6.5 and with the RPMs from

Re: [Rdkit-discuss] Inconsistency between Cartridge and Python

, 2014 at 5:59 PM, Jan Holst Jensen mailto:j...@biochemfusion.com>> wrote: On 2014-04-23 16:01, Daniel Moser wrote: Hi all, I think I found some inconsistent behaviour between the cartridge and python. At least for “NCO” the cartridge function mol_hbd returns a different value

[Rdkit-discuss] Inconsistency between Cartridge and Python

'))") ...: cursor.fetchone() Out[4]: (3,) I'm seeing this behaviour both with the 2013.09.2 as well as the 2012.12.1 cartridge version. Can anyone confirm this? Best, Daniel --- Daniel Moser | Proschak Group - Drug Design | Institute of Pharmaceutical Chemistry Goethe Universi

Re: [Rdkit-discuss] postgres FPs in python

Hi all, I think you could use something like that for sfp's: In [24]: m = Chem.MolFromSmiles('c1c1') In [25]: fp = AllChem.GetMorganFingerprint(m,2) In [26]: cur.execute("select morgan_fp('c1c1')") In [27]: row = cur.fetchone() In [28]: row[0] Out[28]: '\\x01000400030

[Rdkit-discuss] RDKit Release 2013.09 build on CentOS 6.4

Hi Guys, we've got a litte problem building/testing the brand new 2013.09 release on Centos 6.4. The 2013.06 release builds fine and all tests succeed, except the following in pythonTestDirChem: 77: == 77: ERROR: testGithubIssu