Re: [Rdkit-discuss] PDB reader and bond perception

2014-01-15 Thread Greg Landrum
On Tue, Jan 14, 2014 at 11:48 AM, Greg Landrum greg.land...@gmail.comwrote: ok, it looks like something bad happened[1] when the PDB branch was merged into trunk before the last release. Here's an example that worked properly at the time of the UGM: In [5]: m

Re: [Rdkit-discuss] PDB reader and bond perception

2014-01-15 Thread JP
Thanks Greg! Much appreciated. - Jean-Paul Ebejer Early Stage Researcher On 15 January 2014 08:38, Greg Landrum greg.land...@gmail.com wrote: On Tue, Jan 14, 2014 at 11:48 AM, Greg Landrum greg.land...@gmail.comwrote: ok, it looks like something bad happened[1] when the PDB branch was

[Rdkit-discuss] Substructure search test cases

2014-01-15 Thread Gianluca Sforna
Before I go digging the repository, can anyone tell me if the test suite includes stuff for the postgres cartridge? I am particularly interested in comparing results and performance with a custom solution I have here. -- Gianluca Sforna http://morefedora.blogspot.com http://identi.ca/giallu -

Re: [Rdkit-discuss] Substructure search test cases

2014-01-15 Thread Greg Landrum
Gianluca, On Wed, Jan 15, 2014 at 4:57 AM, Gianluca Sforna gia...@gmail.com wrote: Before I go digging the repository, can anyone tell me if the test suite includes stuff for the postgres cartridge? I am particularly interested in comparing results and performance with a custom solution I

Re: [Rdkit-discuss] RDKit Java/Swig Boost

2014-01-15 Thread Matthew Lardy
Thanks Oriol and Greg! I wasn't aware of needing to do that, but I will give it a whirl. :) Thanks so much for your help! Matt On Tue, Jan 14, 2014 at 2:34 AM, Greg Landrum greg.land...@gmail.comwrote: On Tue, Jan 14, 2014 at 3:37 AM, Oriol López Massaguer olo...@imim.eswrote: I use