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
On 16/12/2011 08:00, Jochen Schreiber wrote:
> Hello guys,
>
> i think i have a problem with my syntax.
>
> I have an sdf-File then i make an mol-File with: babel input.sdf -omol
> query.mol
>
> and then i want to search with the query-File against one fs-File:
>
> babel Compound_1_250
Hello guys,
i think i have a problem with my syntax.
I have an sdf-File then i make an mol-File with: babel input.sdf -omol query.mol
and then i want to search with the query-File against one fs-File:
babel Compound_1_25000.fs babelresult.sdf -sbabelsearch.mol -at0.85
But i became
