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
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