Hi,
I recently created a little C++ Qt widget that draws 2D molecules given a
SMILES formula. It basically adapts OBPainter's interface to Qt's QPainter
class, so it wasn't hard to make. Anyway, the code is clean and short, and the
widget works nicely but I don't have a lot of time right now to
Dear Colleagues
We are uing open babel extensively, it is really useful software for our
chemoinformatics work. In open babel, we are unable to understand FP2
descriptors, we need your help. I will highly appreciate if you send URL or
document on FP2 fingerprints (how these fingerprints are gene
Hi,
The FP2 fingerprint is a path-based hashed fingerprint. First, all paths
(i.e. no branches) up to 7 atoms in the molecule are enumerated. A
canonical value for each path is then computed (this is an integer value).
Finally these values are hashed using a prime number (1021 for the 1024 bit
FP2
The GUI uses wxWidgets (wxWindows), but the code might find other
uses. Why not fork Open Babel on github, create a branch called
QtPainter and check in your changes. Others can then look at it and
consider it for integrating.
- Noel
On 3 April 2013 13:10, Diego Saldana wrote:
> Hi,
>
> I recent
My previous email didn't sound very enthusiastic. :-) But I am. All
code contributions are much appreciated.
- Noel
On 3 April 2013 14:38, Noel O'Boyle wrote:
> The GUI uses wxWidgets (wxWindows), but the code might find other
> uses. Why not fork Open Babel on github, create a branch called
> Q
