Hi Fredrik: I tried that, and it solved my problem. Thanks for your help!
Dave Sent from my iPhone > On Jul 14, 2016, at 3:42 AM, Fredrik Wallner <[email protected]> wrote: > > Hi, > > Due to how the plugins work in OpenBabel, they are sometimes not loaded until > an OBConversion object has been instantiated, so my suggestion would be to > add ”my $obconv = new Chemistry::OpenBabel::OBConversion;” as line 3 in your > script. > > Kind regards, > Fredrik > >> 12 juli 2016 kl. 20:52 skrev David Rose <[email protected]>: >> >> 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
