[Open Babel] OpenBabel v 2.2.3 installer

2011-11-20 Thread Kirk Simmons
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

Re: [Open Babel] Substructure searching an fast search indexed database

2011-11-20 Thread Kirk Simmons
> 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

[Open Babel] Using Open Babel to generate MACCS fingerprints

2011-12-01 Thread Kirk Simmons
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

[Open Babel] Directory structure in install directory for OpenBabel

2012-12-17 Thread Kirk Simmons
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

[Open Babel] OpenBabel 2.3.2

2013-02-09 Thread Kirk Simmons
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