Is the Win32 installer for OpenBabel v.2.2.3 still available?
Kirk Simmons
--
All the data continuously generated in your IT infrastructure
contains a definitive record of customers, application performance,
security
> I am trying to search a fast search indexed database and getting an Open
> Babel error "Cannot read the SMILES string". My input smiles is:
> NC(=O)C(c1a1)c2a2. Does someone see an issue her
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
rts patterns in MACCS.txt
file. This file used to be stored in the "data" directory, which no longer
exists in the v2.3.2 install. Where might I find the MACCS.txt file?
Kirk Simmons
--
LogMeIn Rescue: Anywhere, A
OpenBabel under Windows XP. My command line was: obabel -isdf input.sdf
-O output.fpt -d -b -e -xh -r -xfMACCS
Kirk Simmons
--
Free Next-Gen Firewall Hardware Offer
Buy your Sophos next-gen firewall before the end March 2013