[OpenBabel-Devel] [ openbabel-Feature Requests-2871242 ] gaussian format: partial charges

2009-10-01 Thread SourceForge.net
Feature Requests item #2871242, was opened at 2009-10-01 10:52 Message generated for change (Tracker Item Submitted) made by nobody You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428743&aid=2871242&group_id=40728 Please note that this message will co

[OpenBabel-Devel] [ openbabel-Feature Requests-2873209 ] OBFingerprint

2009-10-05 Thread SourceForge.net
Feature Requests item #2873209, was opened at 2009-10-06 00:14 Message generated for change (Tracker Item Submitted) made by nobody You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428743&aid=2873209&group_id=40728 Please note that this message will co

[OpenBabel-Devel] [ openbabel-Bugs-2873407 ] Substructure search failed

2009-10-06 Thread SourceForge.net
Bugs item #2873407, was opened at 2009-10-06 15:52 Message generated for change (Tracker Item Submitted) made by amidine You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=2873407&group_id=40728 Please note that this message will contain a full

[OpenBabel-Devel] [ openbabel-Bugs-2874158 ] CML 1.0 Output Error: Unknown element "floatg"

2009-10-07 Thread SourceForge.net
Bugs item #2874158, was opened at 2009-10-07 15:21 Message generated for change (Tracker Item Submitted) made by nobody You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=2874158&group_id=40728 Please note that this message will contain a full

[OpenBabel-Devel] [ openbabel-Bugs-2881605 ] openbabel-2.2.2/src/alias.cpp: memory leak

2009-10-19 Thread SourceForge.net
Bugs item #2881605, was opened at 2009-10-19 10:04 Message generated for change (Tracker Item Submitted) made by dcb314 You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=2881605&group_id=40728 Please note that this message will contain a full

[OpenBabel-Devel] [ openbabel-File Format Support-2884618 ] PC GAMESS/Firefly

2009-10-23 Thread SourceForge.net
File Format Support item #2884618, was opened at 2009-10-23 14:15 Message generated for change (Tracker Item Submitted) made by annulen You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=447448&aid=2884618&group_id=40728 Please note that this message wi

[OpenBabel-Devel] [ openbabel-Bugs-2886592 ] exporting structures into multiples files

2009-10-26 Thread SourceForge.net
Bugs item #2886592, was opened at 2009-10-26 18:03 Message generated for change (Tracker Item Submitted) made by omrborroto You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=2886592&group_id=40728 Please note that this message will contain a

[OpenBabel-Devel] [ openbabel-Bugs-2888510 ] Formal Charge Assignment before Aromaticity

2009-10-28 Thread SourceForge.net
Bugs item #2888510, was opened at 2009-10-28 23:24 Message generated for change (Tracker Item Submitted) made by ghutchis You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=2888510&group_id=40728 Please note that this message will contain a full

[OpenBabel-Devel] [ openbabel-Patches-2888693 ] PC Gamess/Firefly outputs

2009-10-29 Thread SourceForge.net
Patches item #2888693, was opened at 2009-10-29 10:23 Message generated for change (Tracker Item Submitted) made by nobody You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428742&aid=2888693&group_id=40728 Please note that this message will contain a

[OpenBabel-Devel] [ openbabel-Bugs-2889708 ] SelectRootAtoms(...) efficiency

2009-10-30 Thread SourceForge.net
Bugs item #2889708, was opened at 2009-10-30 17:30 Message generated for change (Tracker Item Submitted) made by fab5 You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=2889708&group_id=40728 Please note that this message will contain a full

[OpenBabel-Devel] [ openbabel-Bugs-2889763 ] Building bonds from resdata-templates

2009-10-30 Thread SourceForge.net
Bugs item #2889763, was opened at 2009-10-30 19:00 Message generated for change (Tracker Item Submitted) made by fab5 You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=2889763&group_id=40728 Please note that this message will contain a full

[OpenBabel-Devel] [ openbabel-Bugs-2892008 ] SMILES to SDF drops steroinformation

2009-11-04 Thread SourceForge.net
Bugs item #2892008, was opened at 2009-11-04 15:54 Message generated for change (Tracker Item Submitted) made by nobody You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=2892008&group_id=40728 Please note that this message will contain a full

[OpenBabel-Devel] [ openbabel-File Format Support-2895028 ] Quantum-espresso (pwscf)

2009-11-09 Thread SourceForge.net
File Format Support item #2895028, was opened at 2009-11-10 11:21 Message generated for change (Tracker Item Submitted) made by vitruss You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=447448&aid=2895028&group_id=40728 Please note that this message wi

[OpenBabel-Devel] [ openbabel-Bugs-2897107 ] v2000 atom lines incomplete

2009-11-13 Thread SourceForge.net
Bugs item #2897107, was opened at 2009-11-13 10:48 Message generated for change (Tracker Item Submitted) made by ergo70 You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=2897107&group_id=40728 Please note that this message will contain a full

[OpenBabel-Devel] [ openbabel-Bugs-2897318 ] Wrong 0D stereo descriptor(s) warning from InChI

2009-11-13 Thread SourceForge.net
Bugs item #2897318, was opened at 2009-11-13 16:02 Message generated for change (Tracker Item Submitted) made by chrismorl You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=2897318&group_id=40728 Please note that this message will contain a

[OpenBabel-Devel] [ openbabel-Patches-2897385 ] Raman activities support

2009-11-13 Thread SourceForge.net
Patches item #2897385, was opened at 2009-11-13 21:31 Message generated for change (Tracker Item Submitted) made by annulen You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428742&aid=2897385&group_id=40728 Please note that this message will contain a

[OpenBabel-Devel] [ openbabel-Feature Requests-2897402 ] Spartan format

2009-11-13 Thread SourceForge.net
Feature Requests item #2897402, was opened at 2009-11-13 13:10 Message generated for change (Tracker Item Submitted) made by jbaltrus You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428743&aid=2897402&group_id=40728 Please note that this message will co

[OpenBabel-Devel] [ openbabel-Bugs-2897750 ] Crash in stereo code

2009-11-14 Thread SourceForge.net
Bugs item #2897750, was opened at 2009-11-14 17:23 Message generated for change (Tracker Item Submitted) made by chrismorl You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=2897750&group_id=40728 Please note that this message will contain a

[OpenBabel-Devel] [ openbabel-Patches-2897942 ] GetAtomicNum fro IUPAC name

2009-11-15 Thread SourceForge.net
Patches item #2897942, was opened at 2009-11-15 13:33 Message generated for change (Tracker Item Submitted) made by annulen You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428742&aid=2897942&group_id=40728 Please note that this message will contain a

[OpenBabel-Devel] [ openbabel-File Format Support-2898175 ] CRYSTAL'06

2009-11-15 Thread SourceForge.net
File Format Support item #2898175, was opened at 2009-11-15 14:43 Message generated for change (Tracker Item Submitted) made by jbaltrus You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=447448&aid=2898175&group_id=40728 Please note that this message wi

[OpenBabel-Devel] [ openbabel-Patches-2900994 ] Numbers of atoms in groups of the same element

2009-11-20 Thread SourceForge.net
Patches item #2900994, was opened at 2009-11-20 11:06 Message generated for change (Tracker Item Submitted) made by annulen You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428742&aid=2900994&group_id=40728 Please note that this message will contain a

[OpenBabel-Devel] [ openbabel-Bugs-2903926 ] CML triple bond not recognised if specified as T

2009-11-25 Thread SourceForge.net
Bugs item #2903926, was opened at 2009-11-25 17:57 Message generated for change (Tracker Item Submitted) made by dan2097 You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=2903926&group_id=40728 Please note that this message will contain a full

[OpenBabel-Devel] [ openbabel-Bugs-2909658 ] building Openbabel in Mac OS 10.6.2

2009-12-06 Thread SourceForge.net
Bugs item #2909658, was opened at 2009-12-06 17:07 Message generated for change (Tracker Item Submitted) made by lricard You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=2909658&group_id=40728 Please note that this message will contain a full

[OpenBabel-Devel] [ openbabel-Bugs-2912360 ] trouble with guanidinium

2009-12-10 Thread SourceForge.net
Bugs item #2912360, was opened at 2009-12-10 16:15 Message generated for change (Tracker Item Submitted) made by goodsell You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=2912360&group_id=40728 Please note that this message will contain a full

[OpenBabel-Devel] [ openbabel-Bugs-2913204 ] Cannot search for C[N+]#[C-]

2009-12-12 Thread SourceForge.net
Bugs item #2913204, was opened at 2009-12-12 10:42 Message generated for change (Tracker Item Submitted) made by nobody You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=2913204&group_id=40728 Please note that this message will contain a full

[OpenBabel-Devel] [ openbabel-Bugs-2913217 ] [Sb] compounds make fingerprint crash

2009-12-12 Thread SourceForge.net
Bugs item #2913217, was opened at 2009-12-12 11:07 Message generated for change (Tracker Item Submitted) made by nobody You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=2913217&group_id=40728 Please note that this message will contain a full

[OpenBabel-Devel] [ openbabel-Bugs-2913230 ] hypervalent states make fingerprint crash

2009-12-12 Thread SourceForge.net
Bugs item #2913230, was opened at 2009-12-12 11:35 Message generated for change (Tracker Item Submitted) made by nobody You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=2913230&group_id=40728 Please note that this message will contain a full

[OpenBabel-Devel] [ openbabel-Bugs-2913239 ] stannanes [Sn] make fingerprint crash

2009-12-12 Thread SourceForge.net
Bugs item #2913239, was opened at 2009-12-12 12:10 Message generated for change (Tracker Item Submitted) made by nobody You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=2913239&group_id=40728 Please note that this message will contain a full

[OpenBabel-Devel] [ openbabel-Bugs-2915511 ] openbabel 2.2.3 crashes while reading in large pdb file

2009-12-16 Thread SourceForge.net
Bugs item #2915511, was opened at 2009-12-16 12:08 Message generated for change (Tracker Item Submitted) made by nobody You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=2915511&group_id=40728 Please note that this message will contain a full

[OpenBabel-Devel] [ openbabel-Bugs-2923406 ] Current openbabel install is non-functional for 10.6.2

2009-12-30 Thread SourceForge.net
Bugs item #2923406, was opened at 2009-12-30 09:47 Message generated for change (Tracker Item Submitted) made by nobody You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=2923406&group_id=40728 Please note that this message will contain a full

[OpenBabel-Devel] [ openbabel-Bugs-2925419 ] --separate does not work with mol2 format

2010-01-03 Thread SourceForge.net
Bugs item #2925419, was opened at 2010-01-04 02:09 Message generated for change (Tracker Item Submitted) made by jaimerubio You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=2925419&group_id=40728 Please note that this message will contain a

[OpenBabel-Devel] [ openbabel-Bugs-2926117 ] crash when converting a CIF file

2010-01-05 Thread SourceForge.net
Bugs item #2926117, was opened at 2010-01-05 09:51 Message generated for change (Tracker Item Submitted) made by nobody You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=2926117&group_id=40728 Please note that this message will contain a full

[OpenBabel-Devel] [ openbabel-Bugs-2926208 ] crash when converting a CIF file

2010-01-05 Thread SourceForge.net
Bugs item #2926208, was opened at 2010-01-05 12:42 Message generated for change (Tracker Item Submitted) made by nobody You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=2926208&group_id=40728 Please note that this message will contain a full

[OpenBabel-Devel] [ openbabel-Bugs-2936438 ] SMARTS parser bug

2010-01-21 Thread SourceForge.net
Bugs item #2936438, was opened at 2010-01-21 17:27 Message generated for change (Tracker Item Submitted) made by maunza You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=2936438&group_id=40728 Please note that this message will contain a full

[OpenBabel-Devel] [ openbabel-Bugs-2940531 ] obchiral gives wrong chirality

2010-01-26 Thread SourceForge.net
Bugs item #2940531, was opened at 2010-01-26 21:56 Message generated for change (Tracker Item Submitted) made by nobody You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=2940531&group_id=40728 Please note that this message will contain a full

[OpenBabel-Devel] [ openbabel-File Format Support-2941744 ] XTL format

2010-01-28 Thread SourceForge.net
File Format Support item #2941744, was opened at 2010-01-28 18:22 Message generated for change (Tracker Item Submitted) made by nobody You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=447448&aid=2941744&group_id=40728 Please note that this message wi

[OpenBabel-Devel] [ openbabel-Bugs-2947452 ] CMake fails if libXML or zlib are missing

2010-02-07 Thread SourceForge.net
Bugs item #2947452, was opened at 2010-02-07 17:28 Message generated for change (Tracker Item Submitted) made by baoilleach You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=2947452&group_id=40728 Please note that this message will contain a

[OpenBabel-Devel] [ openbabel-Bugs-2948312 ] Charges on 64bit machines (Linux)

2010-02-08 Thread SourceForge.net
Bugs item #2948312, was opened at 2010-02-09 08:39 Message generated for change (Tracker Item Submitted) made by chelma You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=2948312&group_id=40728 Please note that this message will contain a full

[OpenBabel-Devel] [ openbabel-Patches-2948548 ] Recognize protected peptide terminals

2010-02-09 Thread SourceForge.net
Patches item #2948548, was opened at 2010-02-09 16:14 Message generated for change (Tracker Item Submitted) made by wieferink You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428742&aid=2948548&group_id=40728 Please note that this message will contain a

[OpenBabel-Devel] [ openbabel-Bugs-2948661 ] Trunk fails aromatic detection

2010-02-09 Thread SourceForge.net
Bugs item #2948661, was opened at 2010-02-09 14:30 Message generated for change (Tracker Item Submitted) made by ghutchis You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=2948661&group_id=40728 Please note that this message will contain a full

[OpenBabel-Devel] [ openbabel-Bugs-2951414 ] build problem (and solution) for Tru64/gcc 4.3.3

2010-02-13 Thread SourceForge.net
Bugs item #2951414, was opened at 2010-02-13 23:35 Message generated for change (Tracker Item Submitted) made by htl10 You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=2951414&group_id=40728 Please note that this message will contain a full

[OpenBabel-Devel] [ openbabel-Bugs-2952862 ] Installation of OpenBabel-2.2.3a.mac.zip

2010-02-16 Thread SourceForge.net
Bugs item #2952862, was opened at 2010-02-16 15:54 Message generated for change (Tracker Item Submitted) made by nobody You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=2952862&group_id=40728 Please note that this message will contain a full

[OpenBabel-Devel] [ openbabel-Data Types-2953436 ] FHI-aims geometry.in format

2010-02-17 Thread SourceForge.net
Data Types item #2953436, was opened at 2010-02-17 11:20 Message generated for change (Tracker Item Submitted) made by wieferink You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=451585&aid=2953436&group_id=40728 Please note that this message will contain

[OpenBabel-Devel] [ openbabel-Bugs-2955101 ] difficulty reading from fastsearch index

2010-02-19 Thread SourceForge.net
Bugs item #2955101, was opened at 2010-02-19 13:26 Message generated for change (Tracker Item Submitted) made by makio323 You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=2955101&group_id=40728 Please note that this message will contain a full

[OpenBabel-Devel] [ openbabel-Bugs-2956135 ] Crash in Kekulize

2010-02-21 Thread SourceForge.net
Bugs item #2956135, was opened at 2010-02-21 18:36 Message generated for change (Tracker Item Submitted) made by mr_grieves You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=2956135&group_id=40728 Please note that this message will contain a

[OpenBabel-Devel] [ openbabel-Bugs-2957417 ] Png files

2010-02-23 Thread SourceForge.net
Bugs item #2957417, was opened at 2010-02-23 23:03 Message generated for change (Tracker Item Submitted) made by ruchemist You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=2957417&group_id=40728 Please note that this message will contain a

[OpenBabel-Devel] [ openbabel-Feature Requests-2958206 ] Ionic radii

2010-02-24 Thread SourceForge.net
Feature Requests item #2958206, was opened at 2010-02-25 00:00 Message generated for change (Tracker Item Submitted) made by annulen You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428743&aid=2958206&group_id=40728 Please note that this message will co

[OpenBabel-Devel] [ openbabel-Bugs-2961144 ] Failure to Output Disconnected Fragments Separately

2010-03-01 Thread SourceForge.net
Bugs item #2961144, was opened at 2010-03-01 11:22 Message generated for change (Tracker Item Submitted) made by nobody You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=2961144&group_id=40728 Please note that this message will contain a full

[OpenBabel-Devel] [ openbabel-Bugs-2962653 ] SMILES output missing second stereo designator

2010-03-03 Thread SourceForge.net
Bugs item #2962653, was opened at 2010-03-03 14:51 Message generated for change (Tracker Item Submitted) made by baoilleach You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=2962653&group_id=40728 Please note that this message will contain a

[OpenBabel-Devel] [ openbabel-Bugs-2962772 ] SMARTS gives error on valid patterns

2010-03-03 Thread SourceForge.net
Bugs item #2962772, was opened at 2010-03-03 13:15 Message generated for change (Tracker Item Submitted) made by ghutchis You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=2962772&group_id=40728 Please note that this message will contain a full

[OpenBabel-Devel] [ openbabel-Bugs-2968992 ] AttributeError: '_OBResidueIter' object has no attribute 'go

2010-03-11 Thread SourceForge.net
Bugs item #2968992, was opened at 2010-03-11 14:46 Message generated for change (Tracker Item Submitted) made by sarkiss You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=2968992&group_id=40728 Please note that this message will contain a full

[OpenBabel-Devel] [ openbabel-Patches-2969340 ] Comment Lines in HIN file should be skipped.

2010-03-12 Thread SourceForge.net
Patches item #2969340, was opened at 2010-03-12 20:13 Message generated for change (Tracker Item Submitted) made by georgetu You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428742&aid=2969340&group_id=40728 Please note that this message will contain a

[OpenBabel-Devel] [ openbabel-Bugs-2969937 ] vector, vector of vector3 not wrapped

2010-03-13 Thread SourceForge.net
Bugs item #2969937, was opened at 2010-03-13 19:17 Message generated for change (Tracker Item Submitted) made by tkjacobsen You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=2969937&group_id=40728 Please note that this message will contain a

[OpenBabel-Devel] [ openbabel-Feature Requests-2970291 ] Function to return the version

2010-03-14 Thread SourceForge.net
Feature Requests item #2970291, was opened at 2010-03-14 16:09 Message generated for change (Tracker Item Submitted) made by baoilleach You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428743&aid=2970291&group_id=40728 Please note that this message wi

[OpenBabel-Devel] [ openbabel-Feature Requests-2971473 ] No forcefield recognises SO3 as planar

2010-03-16 Thread SourceForge.net
Feature Requests item #2971473, was opened at 2010-03-16 19:20 Message generated for change (Tracker Item Submitted) made by nobody You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428743&aid=2971473&group_id=40728 Please note that this message will co

[OpenBabel-Devel] [ openbabel-Bugs-2971865 ] wrong conversion from very long mol to ml2

2010-03-17 Thread SourceForge.net
Bugs item #2971865, was opened at 2010-03-17 16:16 Message generated for change (Tracker Item Submitted) made by vitruss You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=2971865&group_id=40728 Please note that this message will contain a full

[OpenBabel-Devel] [ openbabel-Bugs-2972355 ] Problem with H

2010-03-17 Thread SourceForge.net
Bugs item #2972355, was opened at 2010-03-17 22:37 Message generated for change (Tracker Item Submitted) made by jwallen85 You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=2972355&group_id=40728 Please note that this message will contain a

[OpenBabel-Devel] [ openbabel-Bugs-2972621 ] PDB crash

2010-03-18 Thread SourceForge.net
Bugs item #2972621, was opened at 2010-03-18 14:37 Message generated for change (Tracker Item Submitted) made by nobody You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=2972621&group_id=40728 Please note that this message will contain a full

[OpenBabel-Devel] [ openbabel-Bugs-2975148 ] OBMol::SetCoordinates bug?

2010-03-23 Thread SourceForge.net
Bugs item #2975148, was opened at 2010-03-23 11:19 Message generated for change (Tracker Item Submitted) made by nobody You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=2975148&group_id=40728 Please note that this message will contain a full

[OpenBabel-Devel] [ openbabel-Bugs-2978796 ] Open Babel Crash over JNI

2010-03-29 Thread SourceForge.net
Bugs item #2978796, was opened at 2010-03-29 19:50 Message generated for change (Tracker Item Submitted) made by You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=2978796&group_id=40728 Please note that this message will contain a full copy of

[OpenBabel-Devel] [ openbabel-Bugs-2992369 ] 2 memory leaks

2010-04-26 Thread SourceForge.net
Bugs item #2992369, was opened at 2010-04-26 17:01 Message generated for change (Tracker Item Submitted) made by runz You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=2992369&group_id=40728 Please note that this message will contain a full

[OpenBabel-Devel] [ openbabel-Feature Requests-2993547 ] Give access to BODR data

2010-04-28 Thread SourceForge.net
Feature Requests item #2993547, was opened at 2010-04-28 16:11 Message generated for change (Tracker Item Submitted) made by annulen You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428743&aid=2993547&group_id=40728 Please note that this message will co

[OpenBabel-Devel] [ openbabel-Bugs-2996386 ] Inconsistent stereo matching?

2010-05-04 Thread SourceForge.net
Bugs item #2996386, was opened at 2010-05-04 09:22 Message generated for change (Tracker Item Submitted) made by ergo70 You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=2996386&group_id=40728 Please note that this message will contain a full

[OpenBabel-Devel] [ openbabel-Bugs-2996661 ] GetExactMass causes segfault on Ds

2010-05-04 Thread SourceForge.net
Bugs item #2996661, was opened at 2010-05-04 19:57 Message generated for change (Tracker Item Submitted) made by annulen You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=2996661&group_id=40728 Please note that this message will contain a full

[OpenBabel-Devel] [ openbabel-Feature Requests-2998160 ] Improve conformer-related API

2010-05-07 Thread SourceForge.net
Feature Requests item #2998160, was opened at 2010-05-07 17:21 Message generated for change (Tracker Item Submitted) made by annulen You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428743&aid=2998160&group_id=40728 Please note that this message will co

[OpenBabel-Devel] [ openbabel-Bugs-3002585 ] On Linux and Mac, piping multimol CML through babel fails

2010-05-17 Thread SourceForge.net
Bugs item #3002585, was opened at 2010-05-17 09:20 Message generated for change (Tracker Item Submitted) made by baoilleach You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3002585&group_id=40728 Please note that this message will contain a

[OpenBabel-Devel] [ openbabel-Bugs-3005987 ] endless calculating fingerprints

2010-05-23 Thread SourceForge.net
Bugs item #3005987, was opened at 2010-05-23 13:16 Message generated for change (Tracker Item Submitted) made by nobody You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3005987&group_id=40728 Please note that this message will contain a full

[OpenBabel-Devel] [ openbabel-Bugs-3007642 ] can't make cansmiles for [H][H]

2010-05-26 Thread SourceForge.net
Bugs item #3007642, was opened at 2010-05-26 22:19 Message generated for change (Tracker Item Submitted) made by tjbear You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3007642&group_id=40728 Please note that this message will contain a full

[OpenBabel-Devel] [ openbabel-Bugs-3010741 ] incorrect cansmi: rings with =O substituents

2010-06-02 Thread SourceForge.net
Bugs item #3010741, was opened at 2010-06-02 23:31 Message generated for change (Tracker Item Submitted) made by tjbear You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3010741&group_id=40728 Please note that this message will contain a full

[OpenBabel-Devel] [ openbabel-Bugs-3014398 ] Segfault on Windows with --filter

2010-06-10 Thread SourceForge.net
Bugs item #3014398, was opened at 2010-06-10 16:03 Message generated for change (Tracker Item Submitted) made by baoilleach You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3014398&group_id=40728 Please note that this message will contain a

[OpenBabel-Devel] [ openbabel-Bugs-3014774 ] Copyformat does not work with files with CRLF line endings

2010-06-11 Thread SourceForge.net
Bugs item #3014774, was opened at 2010-06-11 10:18 Message generated for change (Tracker Item Submitted) made by chrismorl You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3014774&group_id=40728 Please note that this message will contain a

[OpenBabel-Devel] [ openbabel-Bugs-3014776 ] Writing out SDF file with placeholder B atoms segfaults

2010-06-11 Thread SourceForge.net
Bugs item #3014776, was opened at 2010-06-11 11:37 Message generated for change (Tracker Item Submitted) made by baoilleach You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3014776&group_id=40728 Please note that this message will contain a

[OpenBabel-Devel] [ openbabel-Bugs-3014855 ] CML hydrogenCount attribute handling bug

2010-06-11 Thread SourceForge.net
Bugs item #3014855, was opened at 2010-06-11 15:35 Message generated for change (Tracker Item Submitted) made by dan2097 You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3014855&group_id=40728 Please note that this message will contain a full

[OpenBabel-Devel] [ openbabel-Bugs-3015546 ] SMILES parsing of cis/trans stereo at ring closures

2010-06-13 Thread SourceForge.net
Bugs item #3015546, was opened at 2010-06-13 18:07 Message generated for change (Tracker Item Submitted) made by nobody You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3015546&group_id=40728 Please note that this message will contain a full

[OpenBabel-Devel] [ openbabel-Bugs-3016479 ] nan in steepest-descent stage

2010-06-15 Thread SourceForge.net
Bugs item #3016479, was opened at 2010-06-15 13:39 Message generated for change (Tracker Item Submitted) made by twomack-gphl You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3016479&group_id=40728 Please note that this message will contain a

[OpenBabel-Devel] [ openbabel-Bugs-3017553 ] SSSR reports a wrong number of rings in some cases

2010-06-17 Thread SourceForge.net
Bugs item #3017553, was opened at 2010-06-17 13:28 Message generated for change (Tracker Item Submitted) made by kosatab You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3017553&group_id=40728 Please note that this message will contain a full

[OpenBabel-Devel] [ openbabel-Bugs-3018188 ] mol2formats.cpp : ReadMolecule() efficiency

2010-06-18 Thread SourceForge.net
Bugs item #3018188, was opened at 2010-06-18 15:53 Message generated for change (Tracker Item Submitted) made by fab5 You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3018188&group_id=40728 Please note that this message will contain a full

[OpenBabel-Devel] [ openbabel-Bugs-3020362 ] Bug or auto-protonation?

2010-06-23 Thread SourceForge.net
Bugs item #3020362, was opened at 2010-06-23 15:44 Message generated for change (Tracker Item Submitted) made by rajarshi You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3020362&group_id=40728 Please note that this message will contain a full

[OpenBabel-Devel] [ openbabel-Feature Requests-3021321 ] Silverlight support

2010-06-25 Thread SourceForge.net
Feature Requests item #3021321, was opened at 2010-06-25 10:05 Message generated for change (Tracker Item Submitted) made by nobody You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428743&aid=3021321&group_id=40728 Please note that this message will co

[OpenBabel-Devel] [ openbabel-Bugs-3022295 ] Crash in stereo code when converting to CML

2010-06-28 Thread SourceForge.net
Bugs item #3022295, was opened at 2010-06-28 10:29 Message generated for change (Tracker Item Submitted) made by chrismorl You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3022295&group_id=40728 Please note that this message will contain a

[OpenBabel-Devel] [ openbabel-Bugs-3022955 ] Memory leak in OBConversion::LoadFormatFiles() (v2.2.3)

2010-06-29 Thread SourceForge.net
Bugs item #3022955, was opened at 2010-06-29 21:18 Message generated for change (Tracker Item Submitted) made by dma_k You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3022955&group_id=40728 Please note that this message will contain a full

[OpenBabel-Devel] [ openbabel-Bugs-3029478 ] Substructure serach issues

2010-07-14 Thread SourceForge.net
Bugs item #3029478, was opened at 2010-07-14 13:56 Message generated for change (Tracker Item Submitted) made by ergo70 You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3029478&group_id=40728 Please note that this message will contain a full

[OpenBabel-Devel] [ openbabel-Bugs-3029882 ] header file incompatible with clang c++ compiler

2010-07-15 Thread SourceForge.net
Bugs item #3029882, was opened at 2010-07-15 11:37 Message generated for change (Tracker Item Submitted) made by mikaellund You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3029882&group_id=40728 Please note that this message will contain a

[OpenBabel-Devel] [ openbabel-Bugs-3031481 ] segmentation fault in OBBuilder.Build()

2010-07-19 Thread SourceForge.net
Bugs item #3031481, was opened at 2010-07-19 09:56 Message generated for change (Tracker Item Submitted) made by martinguetlein You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3031481&group_id=40728 Please note that this message will contain

[OpenBabel-Devel] [ openbabel-Bugs-3033204 ] Pybel doesn't support OBReaction

2010-07-22 Thread SourceForge.net
Bugs item #3033204, was opened at 2010-07-22 19:31 Message generated for change (Tracker Item Submitted) made by nobody You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3033204&group_id=40728 Please note that this message will contain a full

[OpenBabel-Devel] [ openbabel-Bugs-3034025 ] mol format does not work with more than 100 atoms

2010-07-24 Thread SourceForge.net
Bugs item #3034025, was opened at 2010-07-24 13:57 Message generated for change (Tracker Item Submitted) made by nobody You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3034025&group_id=40728 Please note that this message will contain a full

[OpenBabel-Devel] [ openbabel-Bugs-3038282 ] GUI recently stopped showing up

2010-08-02 Thread SourceForge.net
Bugs item #3038282, was opened at 2010-08-02 13:57 Message generated for change (Tracker Item Submitted) made by nobody You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3038282&group_id=40728 Please note that this message will contain a full

[OpenBabel-Devel] [ openbabel-Bugs-3038634 ] buglet in trunk openbabel/scripts/CMakeListst.txt

2010-08-02 Thread SourceForge.net
Bugs item #3038634, was opened at 2010-08-02 22:42 Message generated for change (Tracker Item Submitted) made by volkmuth You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3038634&group_id=40728 Please note that this message will contain a full

[OpenBabel-Devel] [ openbabel-Feature Requests-3040027 ] Thread-safe SMARTS matching (patch provided)

2010-08-05 Thread SourceForge.net
Feature Requests item #3040027, was opened at 2010-08-05 09:18 Message generated for change (Tracker Item Submitted) made by dkoes You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428743&aid=3040027&group_id=40728 Please note that this message will co

[OpenBabel-Devel] [ openbabel-Bugs-3041650 ] 2D coordinate generation somfaulty with disconnected species

2010-08-08 Thread SourceForge.net
Bugs item #3041650, was opened at 2010-08-08 20:42 Message generated for change (Tracker Item Submitted) made by chrismorl You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3041650&group_id=40728 Please note that this message will contain a

[OpenBabel-Devel] [ openbabel-Bugs-3041950 ] smarts pattern matcher fails

2010-08-09 Thread SourceForge.net
Bugs item #3041950, was opened at 2010-08-09 16:30 Message generated for change (Tracker Item Submitted) made by martinguetlein You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3041950&group_id=40728 Please note that this message will contain

[OpenBabel-Devel] [ openbabel-Bugs-3042645 ] chiral smiles may cause memory corruption

2010-08-10 Thread SourceForge.net
Bugs item #3042645, was opened at 2010-08-10 11:34 Message generated for change (Tracker Item Submitted) made by mitchchapman You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3042645&group_id=40728 Please note that this message will contain a

[OpenBabel-Devel] [ openbabel-Bugs-3042683 ] gzmat giving wrong bond lengths

2010-08-10 Thread SourceForge.net
Bugs item #3042683, was opened at 2010-08-10 18:55 Message generated for change (Tracker Item Submitted) made by nobody You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3042683&group_id=40728 Please note that this message will contain a full

[OpenBabel-Devel] [ openbabel-Bugs-3046151 ] locale issue

2010-08-16 Thread SourceForge.net
Bugs item #3046151, was opened at 2010-08-16 12:31 Message generated for change (Tracker Item Submitted) made by jbrefort You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3046151&group_id=40728 Please note that this message will contain a full

[OpenBabel-Devel] [ openbabel-Bugs-3048758 ] Gzipped Mol2 format very slow due to use of seekg

2010-08-19 Thread SourceForge.net
Bugs item #3048758, was opened at 2010-08-19 16:42 Message generated for change (Tracker Item Submitted) made by baoilleach You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3048758&group_id=40728 Please note that this message will contain a

[OpenBabel-Devel] [ openbabel-Bugs-3048959 ] Unknown space group error

2010-08-19 Thread SourceForge.net
Bugs item #3048959, was opened at 2010-08-19 21:22 Message generated for change (Tracker Item Submitted) made by nobody You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3048959&group_id=40728 Please note that this message will contain a full

[OpenBabel-Devel] [ openbabel-Bugs-3053429 ] Java bindings segfault on Linux

2010-08-26 Thread SourceForge.net
Bugs item #3053429, was opened at 2010-08-26 10:16 Message generated for change (Tracker Item Submitted) made by baoilleach You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3053429&group_id=40728 Please note that this message will contain a

[OpenBabel-Devel] [ openbabel-Bugs-3053430 ] ffmmff94 test fails under MSVC and on Kitware buildbot

2010-08-26 Thread SourceForge.net
Bugs item #3053430, was opened at 2010-08-26 10:20 Message generated for change (Tracker Item Submitted) made by baoilleach You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3053430&group_id=40728 Please note that this message will contain a

[OpenBabel-Devel] [ openbabel-Bugs-3053762 ] Iron Python problems with OBElementTable.GetName()

2010-08-26 Thread SourceForge.net
Bugs item #3053762, was opened at 2010-08-26 20:42 Message generated for change (Tracker Item Submitted) made by baoilleach You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3053762&group_id=40728 Please note that this message will contain a

[OpenBabel-Devel] [ openbabel-Bugs-3054241 ] Possible fix to problems reading zipped files on Windows

2010-08-27 Thread SourceForge.net
Bugs item #3054241, was opened at 2010-08-27 11:57 Message generated for change (Tracker Item Submitted) made by baoilleach You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3054241&group_id=40728 Please note that this message will contain a

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