Re: [Rdkit-discuss] Announcement: 1st RDKit User Group Meeting scheduled
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 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 partially won the glue code between C++ and python. This was by far the most difficult bit extending rdkit. But there have been casualties and I am not sure I 100% understand what is going on (how is my code automatically residing in the Chem package? why do you need this struct anyway?). If I may suggest a hands on/tutorial session at the RDKit user meeting on this -- I think it will be a topic worth broaching. If there is enough interest, a free slot in the programme and someone with the capabilities to explain of course. Capabilities to explain is, of course, not a problem. I'm also happy to do it, but the topic is pretty specialized, so I wonder how many others would be interested. -greg -- Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
Re: [Rdkit-discuss] Announcement: 1st RDKit User Group Meeting scheduled
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 are interested in. To accommodate that we would have to do breakout sessions, and we hadn't planned to do such a thing. I will see if I can come up with a sensible demo that shows how to create a new python extension module using RDKit functionality. This should at least make some stuff easier for others in the future. -greg -- Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
Re: [Rdkit-discuss] Announcement: 1st RDKit User Group Meeting scheduled
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. 2012/7/6 Greg Landrum greg.land...@gmail.com: 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 are interested in. To accommodate that we would have to do breakout sessions, and we hadn't planned to do such a thing. I will see if I can come up with a sensible demo that shows how to create a new python extension module using RDKit functionality. This should at least make some stuff easier for others in the future. -greg -- Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss -- Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
Re: [Rdkit-discuss] Announcement: 1st RDKit User Group Meeting scheduled
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 (FWIW). Paul. -- Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
Re: [Rdkit-discuss] Announcement: 1st RDKit User Group Meeting scheduled
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. The python wrapper is an example of something which a developer of RDKit would be interested in. But for the end user of RDKit, be it C++ or python, this layer is transparent and of no interest. HAGD! - Jean-Paul Ebejer Early Stage Researcher On 6 July 2012 13:05, Paul Emsley paul.ems...@bioch.ox.ac.uk wrote: 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 (FWIW). Paul. -- Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss -- Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
Re: [Rdkit-discuss] Announcement: 1st RDKit User Group Meeting scheduled
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 partially won the glue code between C++ and python. This was by far the most difficult bit extending rdkit. But there have been casualties and I am not sure I 100% understand what is going on (how is my code automatically residing in the Chem package? why do you need this struct anyway?). If I may suggest a hands on/tutorial session at the RDKit user meeting on this -- I think it will be a topic worth broaching. If there is enough interest, a free slot in the programme and someone with the capabilities to explain of course. Capabilities to explain is, of course, not a problem. I'm also happy to do it, but the topic is pretty specialized, so I wonder how many others would be interested. -greg -- Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
