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
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 )
More specifically, I can not find if in the
