No problem, but best to cc the list to avoid Fredrik answering too :-) By the way, openbabel-scripting is now obsolete and you should use openbabel-discuss in future.
On 13 July 2016 at 15:25, David Rose <[email protected]> wrote: > That did it. Thanks for you help. > > Dave. > > On Wed, Jul 13, 2016 at 7:37 AM, Noel O'Boyle <[email protected]> wrote: >> >> I think you need to force the plugins to be loaded. I typically do >> this by instantiating an OBConversion object first. >> >> On 12 July 2016 at 19:52, David Rose <[email protected]> wrote: >> > Hi: >> > >> > I'm trying to obtain some descriptors (e.g. TPSA, logP) using the >> > Chemistry::OpenBabel perl bindings. I can get TPSA and logP values from >> > the >> > command line using obprop, but when I try to do so programmatically, I >> > find >> > that no matter what I ask for, FindType() returns undef. For example: >> > >> > use strict; >> > use Chemistry::OpenBabel; >> > my $oblogp = Chemistry::OpenBabel::OBDescriptor::FindType("logP"); >> > >> > If I run this, there are no errors reported but $oblogp always has the >> > value >> > undef. This is true for every descriptor type I've tried >> > ('TPSA','atoms','bonds','L5', etc.). Sort-of-similar methods on OBMol >> > (e.g. >> > NumAtoms) work fine, so it is not the case that Chemistry::OpenBabel is >> > not >> > working at all. >> > >> > I would be grateful for any ideas why this might be the case. >> > >> > Thanks, >> > David Rose >> > >> > >> > ------------------------------------------------------------------------------ >> > What NetFlow Analyzer can do for you? Monitors network bandwidth and >> > traffic >> > patterns at an interface-level. Reveals which users, apps, and protocols >> > are >> > consuming the most bandwidth. Provides multi-vendor support for NetFlow, >> > J-Flow, sFlow and other flows. Make informed decisions using capacity >> > planning >> > reports.http://sdm.link/zohodev2dev >> > _______________________________________________ >> > OpenBabel-scripting mailing list >> > [email protected] >> > https://lists.sourceforge.net/lists/listinfo/openbabel-scripting >> > > > ------------------------------------------------------------------------------ What NetFlow Analyzer can do for you? Monitors network bandwidth and traffic patterns at an interface-level. Reveals which users, apps, and protocols are consuming the most bandwidth. Provides multi-vendor support for NetFlow, J-Flow, sFlow and other flows. Make informed decisions using capacity planning reports.http://sdm.link/zohodev2dev _______________________________________________ OpenBabel-scripting mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-scripting
