Thank you very much, Noe and Chris!!!
> In making the .fs index you meant to write
>
>obabel 1.7_24.sdf -ofs
>
> In using it to look for three connected aliphatic carbons you can use
>
>obabel 1.7_24.fs -sCCC -Oresults.smi
> or
>obabel 1.7_24.sdf -ifs -sCCC -Oresults.smi
>
> and it is
In making the .fs index you meant to write
obabel 1.7_24.sdf -ofs
In using it to look for three connected aliphatic carbons you can use
obabel 1.7_24.fs -sCCC -Oresults.smi
or
obabel 1.7_24.sdf -ifs -sCCC -Oresults.smi
and it is necessary for the data .sdf and the index files to be in
The .fs file is just an index - it doesn't contain any chemical
structure. So you need the sdf file.
Can they be in different directories? I don't know...Chris?
- Noe
On 1 February 2012 15:40, David García Aristegui wrote:
> Hello, i'm testing the substructure search with .fs files...
>
> obabe
