Many thanks Chris, it is helpful. I see it
Best regards
Marianne
Le 16 déc. 2011 à 13:15, Chris Morley a écrit :
> On 16/12/2011 11:01, Marianne wrote:
>> Dear all,
>>
>> In order to have fingerprint of reactions, is it possible to make
>> fingerprint (FP2) difference between 2 (or more) comp
Thank you Ernst-Georg a lot, great help. I am more aware now, and I code it.
Thanks a lot
Marianne
Le 16 déc. 2011 à 12:48, Ernst-Georg Schmid a
écrit :
> Hi,
>
> from the finger2.cpp source:
>
> For each of these fragments the atoms, bonding and whether
> they constitute a complete ring i
On 16/12/2011 11:01, Marianne wrote:
> Dear all,
>
> In order to have fingerprint of reactions, is it possible to make
> fingerprint (FP2) difference between 2 (or more) compounds, ? (as daylight
> finger print do in section 6.2.2 here
> http://www.daylight.com/dayhtml/doc/theory/theory.finger.html
Hi,
from the finger2.cpp source:
For each of these fragments the atoms, bonding and whether
they constitute a complete ring is recorded and saved in a std::set
so that there is only one of each fragment type. Chemically identical versions,
i.e. ones with the atoms listed in reverse order and rin
