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From: Jurgens de B. <deb...@gm...> - 2007-02-06 13:14:24
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From: Noel O'B. <bao...@gm...> - 2007-02-06 13:23:28
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From: Noel O'B. <bao...@gm...> - 2007-02-06 14:00:22
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T0JNb2wuU2VwYXJhdGUgd2FzIGludHJvZHVjdGVkIGluIFNWTiByMTczNC4gVW50aWwgdGhpcyBp cyBmaXhlZCwgeW91Cm1heSB3aXNoIHRvIHVzZSB0aGUgcHJlY2VkaW5nIHJldmlzaW9uLgoKT24g MDYvMDIvMDcsIE5vZWwgTydCb3lsZSA8YmFvaWxsZWFjaEBnbWFpbC5jb20+IHdyb3RlOgo+IERv bid0IHdvcnJ5IC0geW91J3JlIG5vdCBhbG9uZS4uLkknbSBnZXR0aW5nIHRoaXMgZXJyb3IgdG9v LCBhbmQgSQo+IHRob3VnaHQgaXQgd2FzIGp1c3QgbXkgZmF1bHQuIEkgZG9uJ3Qga25vdyB3aGF0 IHRoZSBwcm9ibGVtIGlzLAo+IHRob3VnaC4KPgo+IEFyZSB5b3UgdXNpbmcgdGhlIHNvdXJjZSBm cm9tIHN1YnZlcnNpb24/Cj4KPiBOb2VsCj4KPiBPbiAwNi8wMi8wNywgSnVyZ2VucyBkZSBCcnVp biA8ZGVicnVpbmpqQGdtYWlsLmNvbT4gd3JvdGU6Cj4gPiBUbyBhbGwKPiA+Cj4gPiAgSSB3YXMg d29uZGVyaW5nIGlmIHNvbWVvbmUgY2FuIGhlbHAgbWUgSSBhbSBoYXZpbmcgcHJvYmxlbXMgd2l0 aCBweWJlbC4KPiA+IFdoZW4gYSAiaW1wb3J0IHB5YmVsIiBJIGdldCB0aGUgZm9sbG93aW5nIGVy cm9yLgo+ID4KPiA+IEZpbGUgIjxzdGRpbj4iLCBsaW5lIDEsIGluID8KPiA+ICAgIEZpbGUgIi91 c3IvbGliL3B5dGhvbjIuNC9zaXRlLXBhY2thZ2VzL3B5YmVsLnB5IiwgbGluZQo+ID4gMSwgaW4g Pwo+ID4gICAgICBpbXBvcnQgb3BlbmJhYmVsIGFzIG9iCj4gPiAgICBGaWxlICIvdXNyL2xpYi9w eXRob24yLjQvc2l0ZS1wYWNrYWdlcy9vcGVuYmFiZWwucHkiLAo+ID4gbGluZSAxMSwgaW4gPwo+ ID4gICAgICBpbXBvcnQgX29wZW5iYWJlbAo+ID4gIEltcG9ydEVycm9yOgo+ID4gL3Vzci9saWIv cHl0aG9uMi40L3NpdGUtcGFja2FnZXMvX29wZW5iYWJlbC5zbzogdW5kZWZpbmVkCj4gPiBzeW1i b2w6IF9aTjlPcGVuQmFiZWw1T0JNb2w4U2VwYXJhdGVFaQo+ID4KPiA+ICBJIGhhdmUgbm8gaWRl YSB3aGF0IHRoaXMgbWVhbnMgb3IgaG93IHRvIHNvbHZlIGl0Lgo+ID4KPiA+Cj4gPiAtLQo+ID4g UmVnYXJkcy9Hcm9ldGUvTWl0IGZyZXVuZGxpY2hlbiBHcsO8w59lbi9yZWN1ZXJkb3MvbWVpbGxl dXJlcyBzYWx1dGF0aW9ucy8KPiA+IGRpc3RpbnRpIHNhbHV0aS9zaW9uZy9kdcOsIHnDui/Qv9GA 0LjQstC10YIKPiA+Cj4gPiBKdXJnZW5zIGRlIEJydWluCj4gPiAtLS0tLS0tLS0tLS0tLS0tLS0t LS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tCj4g PiBVc2luZyBUb21jYXQgYnV0IG5lZWQgdG8gZG8gbW9yZT8gTmVlZCB0byBzdXBwb3J0IHdlYiBz ZXJ2aWNlcywgc2VjdXJpdHk/Cj4gPiBHZXQgc3R1ZmYgZG9uZSBxdWlja2x5IHdpdGggcHJlLWlu dGVncmF0ZWQgdGVjaG5vbG9neSB0byBtYWtlIHlvdXIgam9iCj4gPiBlYXNpZXIuCj4gPiBEb3du bG9hZCBJQk0gV2ViU3BoZXJlIEFwcGxpY2F0aW9uIFNlcnZlciB2LjEuMC4xIGJhc2VkIG9uIEFw YWNoZSBHZXJvbmltbwo+ID4gaHR0cDovL3NlbC5hcy11cy5mYWxrYWcubmV0L3NlbD9jbWQ9bG5r JmtpZD0xMjA3MDkmYmlkPTI2MzA1NyZkYXQ9MTIxNjQyCj4gPiBfX19fX19fX19fX19fX19fX19f X19fX19fX19fX19fX19fX19fX19fX19fX19fXwo+ID4gT3BlbkJhYmVsLXNjcmlwdGluZyBtYWls aW5nIGxpc3QKPiA+IE9wZW5CYWJlbC1zY3JpcHRpbmdAbGlzdHMuc291cmNlZm9yZ2UubmV0Cj4g PiBodHRwczovL2xpc3RzLnNvdXJjZWZvcmdlLm5ldC9saXN0cy9saXN0aW5mby9vcGVuYmFiZWwt c2NyaXB0aW5nCj4gPgo+ID4KPgo= |
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From: Geoffrey H. <ge...@ge...> - 2007-02-06 14:46:45
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On Feb 6, 2007, at 9:00 AM, Noel O'Boyle wrote: > OBMol.Separate was introducted in SVN r1734. Until this is fixed, you > may wish to use the preceding revision. ... >>> /usr/lib/python2.4/site-packages/_openbabel.so: undefined >>> symbol: _ZN9OpenBabel5OBMol8SeparateEi Aha! Yes, SWIG and Python seem to be extremely good at finding methods declared in headers, but which do not have implementations in the library. OBMol::Separate() was introduced into the SVN but has no implementation. Chris, this seems to be your revision. Was this a mistake, or did you forget the changes in mol.cpp? Thanks! -Geoff |
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From: Chris M. <c.m...@ga...> - 2007-02-06 16:47:30
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Geoffrey Hutchison wrote: > On Feb 6, 2007, at 9:00 AM, Noel O'Boyle wrote: > >> OBMol.Separate was introducted in SVN r1734. Until this is fixed, you >> may wish to use the preceding revision. > ... >>>> /usr/lib/python2.4/site-packages/_openbabel.so: undefined >>>> symbol: _ZN9OpenBabel5OBMol8SeparateEi > > > Aha! Yes, SWIG and Python seem to be extremely good at finding > methods declared in headers, but which do not have implementations in > the library. > > OBMol::Separate() was introduced into the SVN but has no > implementation. Chris, this seems to be your revision. Was this a > mistake, or did you forget the changes in mol.cpp? A mistake, my apologies. I have removed it in SVN 1741. This killer feature will shortly complete its extensive pre-commit testing and its release will no doubt shake the world of chemo-informatics. Not being an "only one sheet of paper on the desk at a time" person I struggle with maintaining pre-release features properly. Does SWIG have to behave this way? Is there an option to make it behave like C++ (whose design I would trust more). Yes, yes, I can hear you saying "a useful discipline, etc."... Chris |