A suggestion, if I'm allowed.
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.
-
Jean-Paul Ebejer
Early Stage Researcher
On 22 June 2012 13:57, Greg Landrum <[email protected]> wrote:
> Dear all,
>
> I'm very happy to announce the 1st RDKit User Group Meeting. The
> meeting, which is being organized by Nathan Brown at the Institute of
> Cancer Research, will take place October 3rd and 4th at the Institute
> of Cancer Research site in London.
>
> We're planning two days of applications talks, interactive tutorials,
> roundtable discussions, hacking, and, of course, some social
> activities.
>
> Registration is free at the following link:
> http://www.eventbrite.com/event/3794629840
>
> We are looking for a few more people to either do an application talk,
> show off a cool RDKit-based project, or lead a tutorial session. If
> you're interested in contributing, please send me email.
>
> Thanks, once again, to Nath for volunteering to organize this!
>
> I'm looking forward to the chance to meet a lot of you in London,
> -greg
>
>
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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/
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