Combining disparate cheminformatics resources into a single toolkit: The Cinfony library
N.M. O'Boyle, G.R. Hutchison
DIVISION: CINF: Division of Chemical Information
SESSION: General Papers
START TIME: March 25, 2010, 11:00 am
LOCATION: The Moscone Center, Room: Room 206/210
N.M. O'Boyle, G.R. Hutchison
DIVISION: CINF: Division of Chemical Information
SESSION: General Papers
START TIME: March 25, 2010, 11:00 am
LOCATION: The Moscone Center, Room: Room 206/210
Work I've done as part of a collaboration with Geoff Hutchison will be presented by Geoff on Monday morning. This involves the computational design of organic polymers for use in solar cells. We're pretty excited about this.
Organic electronic materials by design: Finding a needle through the haystack
G.R. Hutchison, N.M. O'Boyle
DIVISION: CINF: Division of Chemical Information
SESSION: Cheminformatics Tools and High-throughput Approaches for the Discovery of New Materials
START TIME: March 22, 2010, 10:45 am
LOCATION: The Moscone Center, Room: Room 206/210
G.R. Hutchison, N.M. O'Boyle
DIVISION: CINF: Division of Chemical Information
SESSION: Cheminformatics Tools and High-throughput Approaches for the Discovery of New Materials
START TIME: March 22, 2010, 10:45 am
LOCATION: The Moscone Center, Room: Room 206/210
Attending international conferences isn't cheap, and so it's important to attend as many free-food, I mean networking, opportunities as possible. I'll probably attend one or all of the following:
- CINF Welcoming Reception, 6:30-8:30 PM Sunday, March 21, 2010, Esplanade Ballroom 308, Moscone Center
- Harry’s Party, 5:30-7:30 PM Monday, March 22, 2010, Presidential Suite, Palace Hotel, 2 New Montgomery Street
- CINF Tuesday Luncheon, 12:00-1:30 PM Tuesday, March 23, 2010, Esplanade Ballroom 304, Moscone Center (Tickets required in advance??)
- CINF Tuesday Reception, 6:30-8:30 PM Tuesday, March 23, 2010, Esplanade Ballroom 307, Moscone Center
And of course I'll be attending the session I'm organising along with Jean-Claude Bradley and Andy Lang, so I might see you at the Visual Analysis of Chemical Data Symposium on Monday morning or all-day Tuesday.
...that's enough procrastinating...time to finish this talk.
2 comments:
Hi Noel,
after your ACS talk I just tried Silverlight + Webel.
http://baoilleach.blogspot.com/search?q=webel
http://baoilleach.webfactional.com/site_media/webel
I hope you can extend some of the functionality to 10-20 tutorial pages and publish a short 2 page paper about it, because its deeply hidden inside your blog and really hard to find.
Concept wise I would even say that is something worth for a grant application 2-3 years, 2-3 people.
I think it is a very nice concept for people who want to start using cheminformatics tools but are not able yet to jump across the programming barrier.
Here is some of my input:
* What I missed was copy/paste via right click. So I can copy examples from the left to the right.
* Better editing functionality, but I am not sure how to implement that, it basically should behave like a texteditor.
* Very simple examples, how to print logP, MW, TSPA how to search etc. I think for the tutorial the code can be pretty short. The current examples are too complex or could be the last pages of an advanced learning step. Some of the examples can be repetetive and redundant to slowly step up the learning curve.
* There must/could be a forum or a stackexchange attached to the website. Or a commenting function for each of the tutorial pages. Not sure how that can be linked. Similar to that: http://lab.chempedia.com/
just for Webel.
* Regarding the cross-platform functionality, that should be printed outside the tutorial (not in the About page):
For LINUX there is MoonLight, for MacOSX there is a Silverlight plugin and for WIN there is Silverlight as is.
Cheers
Tobias Kind
fiehnlab.ucdavis.edu
Hi Tobias,
I can probably do some work on increasing the visibility of not only this, but of several of the tools I've developed.
Good suggestion regarding the grant. Not sure about the paper. The editor is by Michael Foord - I have just repurposed it, with a couple of minor tweaks.
Some of the features you requested should be filed with Michael Foord at http://code.google.com/p/trypython/issues/list. I will just note here that you can click the >>> to copy from left to right.
I agree with your comments about the tutorial content. However there has not been much interest in the tutorial (no feedback from anyone except you) although each page took about a day to do, and so I do not have much incentive to spend further time on it unless I use it as the basis for a teaching course. The code and tutorial content is up on github and there have been zero contributions.
I haven't looked at the About page in a while. Will check.
Thanks for the comments Tobias. They are much appreciated.
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