Re: [Rdkit-discuss] Announcement: 1st RDKit User Group Meeting scheduled

2012-07-06 Thread JP
I just noticed that this is a user meeting and not a dev one - so perhaps such a topic is out of scope... - Jean-Paul Ebejer Early Stage Researcher On 4 July 2012 16:52, Greg Landrum greg.land...@gmail.com wrote: On Wed, Jul 4, 2012 at 3:38 PM, JP jeanpaul.ebe...@inhibox.com wrote: A

Re: [Rdkit-discuss] Announcement: 1st RDKit User Group Meeting scheduled

2012-07-06 Thread Greg Landrum
On Fri, Jul 6, 2012 at 11:06 AM, JP jeanpaul.ebe...@inhibox.com wrote: I just noticed that this is a user meeting and not a dev one - so perhaps such a topic is out of scope... eh, that depends. C++ users of the code are also users. I'm more concerned about having a session that only 2 people

Re: [Rdkit-discuss] Announcement: 1st RDKit User Group Meeting scheduled

2012-07-06 Thread Adrian JasiƄski
I have the question connected with the topic, Is there any temporary plan of the meeting or topics which will be discussed during this event? If yes where I can find it? If no will it be announced and when? I suggest to publish such a list of topics and to vote for most interesting of them.

Re: [Rdkit-discuss] Announcement: 1st RDKit User Group Meeting scheduled

2012-07-06 Thread Paul Emsley
On 06/07/12 10:06, JP wrote: I just noticed that this is a user meeting and not a dev one - so perhaps such a topic is out of scope... What's the difference? A user uses python and a dev uses python, boost.python and c++? Anyway, I too (AFAICS ATM) would be interested in your suggestion

Re: [Rdkit-discuss] Announcement: 1st RDKit User Group Meeting scheduled

2012-07-06 Thread JP
IMHO I think the main difference is that a user is a consumer of the API (so just calling the available methods), while a developer is one who builds new functionality and extends RDKit's API and internals. That the user in this case is also a software developer somewhat blurs this distinction.

Re: [Rdkit-discuss] Announcement: 1st RDKit User Group Meeting scheduled

2012-07-04 Thread Greg Landrum
On Wed, Jul 4, 2012 at 3:38 PM, JP jeanpaul.ebe...@inhibox.com wrote: A suggestion, if I'm allowed. suggestions are always allowed. They may, of course, be ignored. ;-) I am trying to build a PDB file parser to return an rdkit mol (representing a protein) from a pdb file. I have battled and