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 <c.mor...@gaseq.co.uk>
> > On 2013-12-03 04:28, Maciek Wójcikowski wrote:
> >> 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.
> >
> On 03/12/2013 18:11, Geoffrey Hutchison wrote:
> > Actually no. Indeed this would be a useful "lazy" optimization, but is
> not
> > currently implemented this way. The C++ library does in fact read the
> file,
> > but the molecules go through the parsers, which means that things like
> > kekulization, bond perception, etc. are generally done.
>
> In fact it is implemented this way for most common multi-molecule file
> formats. The molecules before the one specified by the -f option are
> skipped without being parsed. (The format's virtual SkipObjects()
> function is used.)
>
> Chris
>
>
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