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
