Re: [Rdkit-discuss] rdkit RPM for CentOS 5.3 ?

2014-02-26 Thread Gianluca Sforna
On Tue, Feb 25, 2014 at 9:40 PM, Jan Holst Jensen j...@biochemfusion.com wrote: I am testing if rdkit can be used from Oracle on a customer (test!) database. And said database runs on a CentOS 5.3 server - no OS upgrade in the near future. First step is to get rdkit working in Python 2.4 on

Re: [Rdkit-discuss] rdkit RPM for CentOS 5.3 ?

2014-02-26 Thread Greg Landrum
On Wed, Feb 26, 2014 at 10:56 AM, Gianluca Sforna gia...@gmail.com wrote: On Tue, Feb 25, 2014 at 9:40 PM, Jan Holst Jensen j...@biochemfusion.com wrote: I am testing if rdkit can be used from Oracle on a customer (test!) database. And said database runs on a CentOS 5.3 server - no OS

Re: [Rdkit-discuss] rdkit RPM for CentOS 5.3 ?

2014-02-26 Thread Jan Holst Jensen
On 2014-02-26 11:04, Greg Landrum wrote: On Wed, Feb 26, 2014 at 10:56 AM, Gianluca Sforna gia...@gmail.com wrote: On Tue, Feb 25, 2014 at 9:40 PM, Jan Holst Jensen

Re: [Rdkit-discuss] Insert mol objects directly into postgres rdkit cartridge column?

2014-02-26 Thread Greg Landrum
Hi Hari, You can use mol_from_pkl(). Here's a quick demo: In [20]: m = Chem.MolFromSmiles('c1cnccc1') In [21]: pkl = buffer(m.ToBinary()) In [22]: curs.execute('select mol_from_pkl(%s)',(pkl,)) In [23]: curs.fetchone() Out[23]: ('c1ccncc1',) Is that enough to get you started? -greg On Tue,

[Rdkit-discuss] Fwd: Error in installation of RDkit from source on Mac OSx 10.9.1

2014-02-26 Thread Abhik Seal
Hi All, I tried to install via homebrew but after running it cannot move to stage of rdkit installation on Mac 10.9.1 brew install --HEAD rdkit ==* Installing rdkit dependency: *boost *==** Downloading http://downloads.sourceforge.net/project/boost/boost/1.49.0/boos

[Rdkit-discuss] Error in installation of RDkit from source on Mac OSx 10.9.1

2014-02-26 Thread Abhik Seal
Hi All, Apologies for multiple postings, ignore my last posting. I tried to install rdkit via homebrew but after running it cannot move to stage of rdkit installation on Mac 10.9.1 brew install --HEAD rdkit ==* Installing rdkit dependency: *boost *==** Downloading

Re: [Rdkit-discuss] Insert mol objects directly into postgres rdkit cartridge column?

2014-02-26 Thread Adrian Jasiński
you can try use razi: http://razi.readthedocs.org/en/latest/database_creation_tutorial.html pozdrawiam Adrian 2014-02-26 18:34 GMT+01:00 Greg Landrum greg.land...@gmail.com: Hi Hari, You can use mol_from_pkl(). Here's a quick demo: In [20]: m = Chem.MolFromSmiles('c1cnccc1') In [21]: