Re: [OpenBabel-Devel] aromaticity detection problems in charged heterocycles (e.g. pyridinium)

2012-10-01 Thread Paolo Tosco
abel-devel -- ====== Paolo Tosco, Ph.D. Department of Drug Science and Technology Via Pietro Giuria, 9 - 10125 Torino (Italy) Tel: +39 011 670 7680 | Mob: +39 348 5537206 Fax: +39 011 670 7687 | E-mail: paolo.to...@unito.it http://open3dqsar.

[OpenBabel-Devel] OpenBabel website down

2012-07-18 Thread Paolo Tosco
Hi, probably you already know, but I have just noticed that the OpenBabel website is down. Best regards, p. -- == Paolo Tosco, Ph.D.Phone: +39 011 6707680 Department of Drug ScienceFax: +39 011 6707687 and

Re: [OpenBabel-Devel] What about adding AddNonPolarH, DelPolarH, DelNonPolarH?

2012-02-23 Thread Paolo Tosco
adding a new method with an enum for both adding/deleting as you suggest. Best regards, -Geoff -- ====== Paolo Tosco, Ph.D.Phone: +39 011 6707680 Department of Drug ScienceFax: +39 011 6707687 and Technology

Re: [OpenBabel-Devel] Regression in MMFF94

2011-12-09 Thread Paolo Tosco
e MMFF94 test set to prevent future regressions. Thanks very much, -Geoff On Dec 5, 2011, at 4:47 PM, Paolo Tosco wrote: Dear Geoff, looking at my previous e-mail I can't understand a single word myself :-) so I'll try to be clearer here. I have found a small MMFF94-related regression in