I think, I've pin-pointed the issue in the source - OBConversion class. The
first and last molecule is set by SetStartAndEnd method. It's being called
only by Convert method, not by Read nor ReadFile, hence the binding dont
use -f and -l. I figure if i't called SetStartAndEnd in Read or ReadFile,
This only proves, that I really want to use it. Is the proof.py script
working correctly for anybody (attached in previous mail)? It should ouptut
molecules no. 5-10 out of 100 in proof.sdf
Pozdrawiam, | Best regards,
Maciek Wójcikowski
mac...@wojcikowski.pl
2013/12/3 Chris Morley
This only proves, that I really want to use it. Is the proof.py script
working correctly for anybody (attached in previous mail)? It should ouptut
molecules no. 5-10 out of 100 in proof.sdf
No, it doesn't work.
% python proof.py | wc
100 1001300
Hmm. Chris, any idea why this
On 2013-12-03 04:28, Maciek Wójcikowski wrote:
Hello,
I'd like to ask, if it's somehow possible to use first [-f] and last
[-l] options via python bindings?
last = list(mols)[-1] ? -- I haven't tried myself. I suspect even in c++
you still have to actually read them all in to get random
Hi Dimitri,
Try to do that for 20mln molecules, I guarantee you it'll kill your
machine. The point is to skip n molecules at the beginning of the file, and
do it efficiently(aka, read only desired range on n-m molecules). You're
probably right, C also has to read therm, but other than recognizing
You're probably right, C also has to read therm, but other than recognizing
the beginning and the end of the molecule it wouldn't do anything especially
kekulization and bonding etc.
Actually no. Indeed this would be a useful lazy optimization, but is not
currently implemented this way. The
