Activity for Noel O'Boyle
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Noel O'Boyle modified a comment on ticket #102
Hi there. I thought it was no longer possible to post tickets here. It seems I was wrong. There was a notice at the top of the submission page with the following info: The File Format Support tracker for Open Babel here at sourceforge.net is in read-only mode. It presents the state of Open Babel file format support tickets in March 2017. Tickets are now managed at https://github.com/openbabel/openbabel/issues Go there to submit new tickets, comment on existing tickets, or follow ongoing efforts to...
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Hi there. I thought it was no longer to post tickets here. It seems I was wrong. There was a notice at the top of the submission page with the following info: The File Format Support tracker for Open Babel here at sourceforge.net is in read-only mode. It presents the state of Open Babel file format support tickets in March 2017. Tickets are now managed at https://github.com/openbabel/openbabel/issues Go there to submit new tickets, comment on existing tickets, or follow ongoing efforts to service...
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This bug is closed. See https://github.com/openbabel/openbabel/issues/1140 and the notice about this SourceForge bug tracker at the top of https://sourceforge.net/p/openbabel/bugs/. If you have found a new bug, please file it on Github as described in that notice.
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obminimize gives warnings
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The environment variable BABEL_DATADIR is either not set, or pointing to a location...
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InChI to SVG stereochemical layer silent error
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Works for me with OB 2.4.1. I recall that I fixed an InChI bug at some point.
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Good point, GetX(), etc. is probably the best way. GetVector() is working, but if...
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This is correct, but as the coordinates are accessible via OBAtom.GetVector(), I...
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Thanks for letting me know. Can you confirm that you downloaded GaussSum from the...
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Open Babel 2.4.0 Released
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Not a bug. That's the docs for the dev version, which cannot be downloaded for windows...
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Interpretation of InChI's stereochemical layer in obabel 2.3.3
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Seems to be working fine for me now with the development version: echo "InChI=1/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1/f/h8H,6H2"...
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Segmentation fault for converting InChi to MDL
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This appears to be working now with the current development code (I confirm that...
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Null pointer dereference in OpenBabel::OBSmilesParser::ParseSmiles
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This appears to be fixed in the current development code: *** Open Babel Warning...
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Forget my previous comment. It seems to be working fine for me on Linux too. Your...
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Ah - seems to work on Windows but fail on Linux.
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Seems to work fine now with the latest code. Can you confirm?
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Confirmed
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You need to make it 3d first. If all the atom coordinates are zero, maybe those energy...
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Try: ff = pybel._forcefields['mmff94'] ff.Setup(sm.OBMol) True ff.Energy(sm.OBMol)...
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Wow - really appreciate it. I really didn't expect a response after so long. This...
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Hi Kevin, I realise it's a bit late in the day but I'd like to modify lys and arg...
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Gaussum 3.0 crah after loading Gamess file
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The .dat file you attached is not a GAMESS log file. GaussSum only extracts information...
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We can't really fix/debug/reproduce this unless you give us a minimal code example...
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That's weird. I'll look into it when I get a chance. Unfortunately, I don't have...
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In that case, does "import matplotlib" work at a Python3 prompt? Also, re-reading...
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Is this a gausssum installed by ubuntu? if so - please report to them. if not, it's...
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Documentation: broken link to self-hosted file
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Thanks. Now fixed.
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My notes (https://gist.github.com/baoilleach/4232459) say that the actual valence...
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Looks like a file permissions problem. Nothing to do with Open Babel.
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Does this occur with the latest OB release?
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