Looking at the docs (babel -H fpt or
http://openbabel.org/docs/current/FileFormats/Fingerprint_format.html)
you need -xf MACCS.
On 2 December 2011 01:20, Kirk Simmons wrote:
> I am attempting to convert an input file of structures to the corresponding
> MACCS fingerprints.
> OBabel -isdf MyStruct
I am attempting to convert an input file of structures to the corresponding
MACCS fingerprints.
OBabel -isdf MyStructures.sdf -O MyStructures.fpt -xh -xMACCS does not
work in that the fingerprint generation is ignoring the request for MACCS.
What am I doing wrong?
Within the GUI I can get this w
