[Open Babel] OpenBabel v 2.2.3 installer
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 threats, fraudulent activity, and more. Splunk takes this data and makes sense of it. IT sense. And common sense. http://p.sf.net/sfu/splunk-novd2d___ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
Re: [Open Babel] OpenBabel v 2.2.3 installer
On 20/11/2011 18:43, Kirk Simmons wrote: > Is the Win32 installer for OpenBabel v.2.2.3 still available? I think so: http://sourceforge.net/projects/openbabel/files/openbabel/2.2.3/ Chris -- All the data continuously generated in your IT infrastructure contains a definitive record of customers, application performance, security threats, fraudulent activity, and more. Splunk takes this data and makes sense of it. IT sense. And common sense. http://p.sf.net/sfu/splunk-novd2d ___ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
Re: [Open Babel] Substructure searching an fast search indexed database
> 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 here? > > Kirk Simmons > -- All the data continuously generated in your IT infrastructure contains a definitive record of customers, application performance, security threats, fraudulent activity, and more. Splunk takes this data and makes sense of it. IT sense. And common sense. http://p.sf.net/sfu/splunk-novd2d___ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
Re: [Open Babel] Substructure searching an fast search indexed database
Hi, On Sun, Nov 20, 2011 at 11:59 PM, Kirk Simmons wrote: > >> 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 here? This is not a valid smiles string. The 'a' atoms are not valid in smiles, only for smarts queries as any aromatic atom. Tim >> Kirk Simmons > > -- > All the data continuously generated in your IT infrastructure > contains a definitive record of customers, application performance, > security threats, fraudulent activity, and more. Splunk takes this > data and makes sense of it. IT sense. And common sense. > http://p.sf.net/sfu/splunk-novd2d > ___ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss > > -- All the data continuously generated in your IT infrastructure contains a definitive record of customers, application performance, security threats, fraudulent activity, and more. Splunk takes this data and makes sense of it. IT sense. And common sense. http://p.sf.net/sfu/splunk-novd2d ___ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
[Open Babel] obconformer probelm
Dear openbabel-ers, I have couple of questions regarding obconformer program: 1. is it possible to generate the full set of rotamers ( any specified amount) rather then one with the lowest energy? If ansew to my question is yes, then HOW Can I ask f.e about structures of top 100? 2. by default. this program calculates # of rotatable bonds and # of rotamers. Do you know how to save that information in file??? I have 5000 molecules, and before starting actual generation of rotamers( and selection of the one with the lowest energy) i need to know how many i want the program to generate. It would be useful to know to use with obconformer. Thank you in advance for any suggestions! Regards, Alex -- Aleksandra N. Rudnitskaya, PhD Postdoctoral Associate Dr. Jose Gascon Computational Chemistry Lab Department of Chemistry University of Connecticut 55 North Eagleville Rd., R118 Storrs, CT 06269 phone: 1 (860) 486 64 87 e-mail: aleksandra.rudnitsk...@gmail.com http://gascon.chem.uconn.edu -- All the data continuously generated in your IT infrastructure contains a definitive record of customers, application performance, security threats, fraudulent activity, and more. Splunk takes this data and makes sense of it. IT sense. And common sense. http://p.sf.net/sfu/splunk-novd2d___ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
