openbabel-devel  

Messages by Thread

• [OpenBabel-Devel] pytest_sym fails after r4538 Noel O'Boyle
  • Re: [OpenBabel-Devel] pytest_sym fails after r4538 My Th
  • Re: [OpenBabel-Devel] pytest_sym fails after r4538 Noel O'Boyle
  • Re: [OpenBabel-Devel] pytest_sym fails after r4538 Noel O'Boyle
• [OpenBabel-Devel] Error message when reading in hashizume.cif Noel O'Boyle
  • Re: [OpenBabel-Devel] Error message when reading in hashizume.cif Jean Brefort
  • Re: [OpenBabel-Devel] Error message when reading in hashizume.cif Vincent Favre-Nicolin
  • Re: [OpenBabel-Devel] Error message when reading in hashizume.cif Noel O'Boyle
  • Re: [OpenBabel-Devel] Error message when reading in hashizume.cif Vincent Favre-Nicolin
  • Re: [OpenBabel-Devel] Error message when reading in hashizume.cif Jean Brefort
  • Re: [OpenBabel-Devel] Error message when reading in hashizume.cif Vincent Favre-Nicolin
• [OpenBabel-Devel] [ openbabel-Bugs-3400330 ] r4542 breaks build SourceForge . net
• [OpenBabel-Devel] [ openbabel-Bugs-3400061 ] Buf fix request SourceForge . net
• [OpenBabel-Devel] [ openbabel-Patches-3399369 ] Fix tests with Python 3 SourceForge . net
• [OpenBabel-Devel] [ openbabel-Patches-3399341 ] Fix Python binding build failure, missing eigen2 include SourceForge . net
• [OpenBabel-Devel] [ openbabel-Bugs-3398102 ] crash generating inchi SourceForge . net
• Re: [OpenBabel-Devel] Building static library on MSVC 2008 David Lonie
• [OpenBabel-Devel] Another enum value for OBStereo::Winding Noel O'Boyle
  • Re: [OpenBabel-Devel] Another enum value for OBStereo::Winding Craig A. James
  • Re: [OpenBabel-Devel] Another enum value for OBStereo::Winding Geoffrey Hutchison
  • Re: [OpenBabel-Devel] Another enum value for OBStereo::Winding Noel O'Boyle
• [OpenBabel-Devel] GIVector and Isotopes Noel O'Boyle
  • Re: [OpenBabel-Devel] GIVector and Isotopes Tim Vandermeersch
  • Re: [OpenBabel-Devel] GIVector and Isotopes Noel O'Boyle
• [OpenBabel-Devel] [ openbabel-File Format Support-3391762 ] Support KCF file input SourceForge . net
• [OpenBabel-Devel] [ openbabel-File Format Support-3390736 ] Conversion from and to SMD (Standard Molecular Data format) SourceForge . net
• [OpenBabel-Devel] Speedup of 2D depiction layout Noel O'Boyle
• [OpenBabel-Devel] [ openbabel-Bugs-3376708 ] OBMol.delete() crash in native code if containing conformers SourceForge.net
• [OpenBabel-Devel] [ openbabel-Bugs-3374324 ] obabel segmentation fault in --gen3d SourceForge.net
• [OpenBabel-Devel] [ openbabel-Patches-3371407 ] Handle radioactive SMARTS without segging SourceForge.net
• Re: [OpenBabel-Devel] reactions and polymers in openbabel Geoffrey Hutchison
  • Re: [OpenBabel-Devel] reactions and polymers in openbabel Chris Morley
  • Re: [OpenBabel-Devel] reactions and polymers in openbabel Igor Filippov
  • Re: [OpenBabel-Devel] reactions and polymers in openbabel Chris Morley
  • Re: [OpenBabel-Devel] reactions and polymers in openbabel Igor Filippov [Contr]
  • Re: [OpenBabel-Devel] reactions and polymers in openbabel Chris Morley
  • Re: [OpenBabel-Devel] reactions and polymers in openbabel Chris Morley
  • Re: [OpenBabel-Devel] reactions and polymers in openbabel Igor Filippov
  • Re: [OpenBabel-Devel] reactions and polymers in openbabel Igor Filippov
  • Re: [OpenBabel-Devel] reactions and polymers in openbabel Chris Morley
  • Re: [OpenBabel-Devel] reactions and polymers in openbabel Igor Filippov
• [OpenBabel-Devel] [ openbabel-Bugs-3368155 ] Java interface lacks OBBase.SetData SourceForge.net
• [OpenBabel-Devel] copying multi-conformer molecules Izhar Wallach
  • Re: [OpenBabel-Devel] copying multi-conformer molecules Izhar Wallach
  • Re: [OpenBabel-Devel] copying multi-conformer molecules Noel O'Boyle
• [OpenBabel-Devel] [ openbabel-Bugs-3365099 ] open babel fails at reading good CIF file SourceForge.net
• [OpenBabel-Devel] Rearranging SMILES string to have specific first and last atoms Noel O'Boyle
• Re: [OpenBabel-Devel] [Avogadro-Discuss] double bonds in avogadro David Lonie
• [OpenBabel-Devel] Rename executable for GUI on Linux/Mac Noel O'Boyle
  • Re: [OpenBabel-Devel] Rename executable for GUI on Linux/Mac Geoffrey Hutchison
• [OpenBabel-Devel] Nonstandard behavior in tokenst.cpp:tokenize(, , )? Jiahao Chen
  • Re: [OpenBabel-Devel] Nonstandard behavior in tokenst.cpp:tokenize(, , )? Noel O'Boyle
  • Re: [OpenBabel-Devel] Nonstandard behavior in tokenst.cpp:tokenize(, , )? Geoffrey Hutchison
  • Re: [OpenBabel-Devel] Nonstandard behavior in tokenst.cpp:tokenize(, , )? Jiahao Chen
• [OpenBabel-Devel] [ openbabel-Bugs-3349429 ] obabel cyclization hang for large silicon cluster SourceForge.net
• [OpenBabel-Devel] [ openbabel-Bugs-3349008 ] -aP option fails if an SDF file has no title SourceForge.net
• [OpenBabel-Devel] [ openbabel-Bugs-3347962 ] babel hang during file conversion SourceForge.net
• [OpenBabel-Devel] Multiple input files and API Marianne
  • Re: [OpenBabel-Devel] Multiple input files and API Marianne
  • Re: [OpenBabel-Devel] Multiple input files and API Chris Morley
  • Re: [OpenBabel-Devel] Multiple input files and API Marianne
  • Re: [OpenBabel-Devel] Multiple input files and API Marianne
• [OpenBabel-Devel] build molfile/SMILES from graph nms_uk
  • Re: [OpenBabel-Devel] build molfile/SMILES from graph Marianne
  • Re: [OpenBabel-Devel] build molfile/SMILES from graph Tim Vandermeersch
• [OpenBabel-Devel] API C++ problem: Compilation is ok, but no results with the executable Marianne Seijo
  • Re: [OpenBabel-Devel] API C++ problem: Compilation is ok, but no results with the executable Noel O'Boyle
  • [OpenBabel-Devel] RE : API C++ problem: Compilation is ok, but no results with the executable Marianne
  • Re: [OpenBabel-Devel] API C++ problem: Compilation is ok, but no results with the executable Marianne
• [OpenBabel-Devel] [ openbabel-Bugs-3325452 ] SVG output with -xA causes Seg Fault SourceForge.net
• [OpenBabel-Devel] [ openbabel-Bugs-3324420 ] openbabel move the position of already present hydrogens SourceForge.net
• [OpenBabel-Devel] An amusing diversion: obtest Craig A. James
• [OpenBabel-Devel] Delete generic data upon molecule or atom deletion andi
  • Re: [OpenBabel-Devel] Delete generic data upon molecule or atom deletion Chris Morley
• Re: [OpenBabel-Devel] Fwd: InChI Trust Logo Geoffrey Hutchison
  • Re: [OpenBabel-Devel] Fwd: InChI Trust Logo Noel O'Boyle
• [OpenBabel-Devel] Bug in OBForceField::VectorOOPDerivative Gerd Menche
• [OpenBabel-Devel] Question about API change Noel O'Boyle
  • Re: [OpenBabel-Devel] Question about API change Geoffrey Hutchison
• [OpenBabel-Devel] [ openbabel-Bugs-3316788 ] Option -l without effect SourceForge.net
• [OpenBabel-Devel] [ openbabel-Bugs-3316498 ] Errors in group-contribution data files SourceForge.net
• [OpenBabel-Devel] [ openbabel-Bugs-3316261 ] cmake returns error SourceForge.net
• [OpenBabel-Devel] [ openbabel-Bugs-3315945 ] Method to specify seed for ran. gen. in OBConformerSearch SourceForge.net
• [OpenBabel-Devel] [ openbabel-Bugs-3315812 ] OBConformerSearch always prints to stdout SourceForge.net
• [OpenBabel-Devel] Problem with ObConversion.write in pdb format bagaini.fr
• [OpenBabel-Devel] [ openbabel-Bugs-3314603 ] cmake returns error SourceForge.net
• [OpenBabel-Devel] [ openbabel-Bugs-3313786 ] Wrong angles in report class SourceForge.net
• [OpenBabel-Devel] [ openbabel-Feature Requests-3313718 ] Mark up bonds in the SVG output SourceForge.net
• [OpenBabel-Devel] GRO format My Th
• [OpenBabel-Devel] [ openbabel-Patches-3311952 ] GRO format SourceForge.net
• [OpenBabel-Devel] [ openbabel-Bugs-3310783 ] Aromatic P not recognised in SMILES SourceForge.net
• [OpenBabel-Devel] [ openbabel-Bugs-3310779 ] Handling of Implicit H in Smarts SourceForge.net
• [OpenBabel-Devel] Vertical placement of text in Painters Noel O'Boyle
  • Re: [OpenBabel-Devel] Vertical placement of text in Painters Noel O'Boyle
  • Re: [OpenBabel-Devel] Vertical placement of text in Painters Chris Morley
  • Re: [OpenBabel-Devel] Vertical placement of text in Painters Noel O'Boyle
• [OpenBabel-Devel] MM3 typing warning Noel O'Boyle
• [OpenBabel-Devel] Depictor alters coordinate of molecule Noel O'Boyle
  • Re: [OpenBabel-Devel] Depictor alters coordinate of molecule Chris Morley
  • Re: [OpenBabel-Devel] Depictor alters coordinate of molecule Noel O'Boyle
  • Re: [OpenBabel-Devel] Depictor alters coordinate of molecule Noel O'Boyle
• [OpenBabel-Devel] [ openbabel-Bugs-3308500 ] Compilation on CygWin results problems with chemdrawcdx.cpp SourceForge.net
• [OpenBabel-Devel] InternalToCartesian() fixes My Th
  • Re: [OpenBabel-Devel] InternalToCartesian() fixes Noel O'Boyle
  • Re: [OpenBabel-Devel] InternalToCartesian() fixes My Th
  • Re: [OpenBabel-Devel] InternalToCartesian() fixes Noel O'Boyle
  • Re: [OpenBabel-Devel] InternalToCartesian() fixes My Th
• [OpenBabel-Devel] Any chance of including CairoPainter? Noel O'Boyle
  • Re: [OpenBabel-Devel] Any chance of including CairoPainter? Geoffrey Hutchison
  • Re: [OpenBabel-Devel] Any chance of including CairoPainter? Noel O'Boyle
  • Re: [OpenBabel-Devel] Any chance of including CairoPainter? Geoffrey Hutchison
• [OpenBabel-Devel] gen2d y axis origin Noel O'Boyle
  • Re: [OpenBabel-Devel] gen2d y axis origin Noel O'Boyle
• [OpenBabel-Devel] r4456 introduces error in MDL writer Noel O'Boyle
  • Re: [OpenBabel-Devel] r4456 introduces error in MDL writer Chris Morley
• [OpenBabel-Devel] [ openbabel-Bugs-3301767 ] babel does not read 'Si' element name from Smiles SourceForge.net
  • Re: [OpenBabel-Devel] [ openbabel-Bugs-3301767 ] babel does not read 'Si' element name from Smiles Craig A. James
• [OpenBabel-Devel] [ openbabel-Bugs-3300515 ] Wrong Gaussian Log --> XYZ conversion (with CounterPoise) SourceForge.net
• [OpenBabel-Devel] [ openbabel-Bugs-3298707 ] Unable to open gzipped files on Windows from python SourceForge.net
• [OpenBabel-Devel] openbabel-2.3.0 Debian test suite results Michael Banck
• [OpenBabel-Devel] [ openbabel-Bugs-3295021 ] Mistranslation of hydrogens SourceForge.net
• [OpenBabel-Devel] Last chance to apply to attend Open Babel users' workshop Noel O'Boyle
• [OpenBabel-Devel] Polishing the svg depiction format Tim Vandermeersch
  • Re: [OpenBabel-Devel] Polishing the svg depiction format Noel O'Boyle
  • Re: [OpenBabel-Devel] Polishing the svg depiction format Tim Vandermeersch
  • Re: [OpenBabel-Devel] Polishing the svg depiction format Chris Morley
  • Re: [OpenBabel-Devel] Polishing the svg depiction format Tim Vandermeersch
• [OpenBabel-Devel] Missing stereo bond flags Tim Vandermeersch
  • Re: [OpenBabel-Devel] Missing stereo bond flags Noel O'Boyle
  • Re: [OpenBabel-Devel] Missing stereo bond flags Tim Vandermeersch
  • Re: [OpenBabel-Devel] Missing stereo bond flags Tim Vandermeersch
  • Re: [OpenBabel-Devel] Missing stereo bond flags Tim Vandermeersch
• [OpenBabel-Devel] [ openbabel-Bugs-3286756 ] Java bindings trouble SourceForge.net
• [OpenBabel-Devel] MCDL fixes Noel O'Boyle
  • Re: [OpenBabel-Devel] MCDL fixes Geoffrey Hutchison
  • Re: [OpenBabel-Devel] MCDL fixes Noel O'Boyle
• [OpenBabel-Devel] [ openbabel-Bugs-3279246 ] Hybridization rule for O sp2 in C(=O)OH SourceForge.net
• [OpenBabel-Devel] [ openbabel-Bugs-3277803 ] inconsistent -h/--gen3d hydrogenation schemes SourceForge.net
• [OpenBabel-Devel] [ openbabel-Bugs-3277614 ] undefined symbol in python when compiling without EIGEN2 SourceForge.net
• [OpenBabel-Devel] [ openbabel-Feature Requests-3274858 ] need for ring connections with more than 2 digits SourceForge.net
• [OpenBabel-Devel] [ openbabel-Bugs-3273118 ] Wrong spin computed for lithium atom in XYZ -> QChem input SourceForge.net
• [OpenBabel-Devel] [ openbabel-Bugs-3273081 ] Wrong spin computed for pdb input SourceForge.net
• [OpenBabel-Devel] [ openbabel-Bugs-3273062 ] Segmentation fault parsing empty Gaussian input file SourceForge.net
• [OpenBabel-Devel] [ openbabel-Bugs-3260882 ] InChI wrong on some cis/trans isomers SourceForge.net
• [OpenBabel-Devel] [ openbabel-Bugs-3260566 ] precision error in conversion from internal coordiantes SourceForge.net
• [OpenBabel-Devel] Memory Leak or Usage andi
  • Re: [OpenBabel-Devel] Memory Leak or Usage Noel O'Boyle
  • Re: [OpenBabel-Devel] Memory Leak or Usage Geoffrey Hutchison
  • Re: [OpenBabel-Devel] Memory Leak or Usage andi
  • Re: [OpenBabel-Devel] Memory Leak or Usage Ernst-Georg Schmid
  • Re: [OpenBabel-Devel] Memory Leak or Usage andi
  • Re: [OpenBabel-Devel] Memory Leak or Usage Ernst-Georg Schmid
• [OpenBabel-Devel] [ openbabel-Bugs-3253693 ] Sane check for swig version SourceForge.net
• [OpenBabel-Devel] Implicit addition of hydrogen atoms when matching SMARTS patterns Izhar Wallach
  • Re: [OpenBabel-Devel] Implicit addition of hydrogen atoms when matching SMARTS patterns Chris Morley
• [OpenBabel-Devel] [ openbabel-Bugs-3241171 ] cannot access GetAlias() from Perl SourceForge.net
• [OpenBabel-Devel] Announcing 2nd Open Babble - Pre-registration now open Noel O'Boyle
• [OpenBabel-Devel] [ openbabel-Bugs-3238192 ] Atom typing problem SourceForge.net
• [OpenBabel-Devel] Common fragment to database of molecules andi
  • Re: [OpenBabel-Devel] Common fragment to database of molecules Noel O'Boyle
• [OpenBabel-Devel] Eigen and Windows Alex Henderson
  • Re: [OpenBabel-Devel] Eigen and Windows Geoffrey Hutchison
  • Re: [OpenBabel-Devel] Eigen and Windows Alex Henderson
  • Re: [OpenBabel-Devel] Eigen and Windows Noel O'Boyle
  • Re: [OpenBabel-Devel] Eigen and Windows Noel O'Boyle
• [OpenBabel-Devel] Performance of gen2d Noel O'Boyle
  • [OpenBabel-Devel] SVN revision number for 2.3.0 Craig A. James
  • Re: [OpenBabel-Devel] SVN revision number for 2.3.0 Geoffrey Hutchison
  • Re: [OpenBabel-Devel] SVN revision number for 2.3.0 Noel O'Boyle
• [OpenBabel-Devel] New ops: --align and --largest Chris Morley
• [OpenBabel-Devel] Out of range error in gen2d Noel O'Boyle
• [OpenBabel-Devel] Fwd: CCL: Multiple drawings for publication Geoffrey Hutchison
• Re: [OpenBabel-Devel] [Open Babel] Small regression? Geoffrey Hutchison
• [OpenBabel-Devel] Reading (specifically CDX) should be independent of writing, right? A. Heifets
  • Re: [OpenBabel-Devel] Reading (specifically CDX) should be independent of writing, right? Geoffrey Hutchison
  • Re: [OpenBabel-Devel] Reading (specifically CDX) should be independent of writing, right? A. Heifets
• [OpenBabel-Devel] multicore machines christophersw...@btconnect.com
• [OpenBabel-Devel] Open Babel documentation available in book format Noel O'Boyle
• [OpenBabel-Devel] Revision of patch to fix loss of charge info Magnus Lundborg
  • Re: [OpenBabel-Devel] Revision of patch to fix loss of charge info Geoffrey Hutchison
• [OpenBabel-Devel] [ openbabel-Bugs-3203137 ] Gasteiger partial charges and the -p option SourceForge.net
• [OpenBabel-Devel] [ openbabel-Bugs-3203039 ] Formal charges lost when going from pdb to pdb SourceForge.net
• [OpenBabel-Devel] [ openbabel-Patches-3202124 ] Fix mol.cpp::OBMol::GetInternalCoord() inconsistency SourceForge.net
• [OpenBabel-Devel] [ openbabel-Bugs-3199691 ] The Java sample program doesn't compile SourceForge.net
• [OpenBabel-Devel] Funded project for undergraduate student on forcefield development in Open Babel Noel O'Boyle
• [OpenBabel-Devel] Building Open Babel on Windows Marcus D. Hanwell
  • Re: [OpenBabel-Devel] Building Open Babel on Windows Noel O'Boyle
• [OpenBabel-Devel] Fwd: FAILED (t=1): Open Babel - Apple Mac OS X 10.6 GCC 4.0.1 - Nightly Noel O'Boyle
  • Re: [OpenBabel-Devel] FAILED (t=1): Open Babel - Apple Mac OS X 10.6 GCC 4.0.1 - Nightly Noel O'Boyle
  • Re: [OpenBabel-Devel] FAILED (t=1): Open Babel - Apple Mac OS X 10.6 GCC 4.0.1 - Nightly Chris Morley
  • Re: [OpenBabel-Devel] FAILED (t=1): Open Babel - Apple Mac OS X 10.6 GCC 4.0.1 - Nightly Noel O'Boyle
  • Re: [OpenBabel-Devel] FAILED (t=1): Open Babel - Apple Mac OS X 10.6 GCC 4.0.1 - Nightly Noel O'Boyle
• [OpenBabel-Devel] [ openbabel-Patches-3196285 ] Fix dummy atom deletion in obutil.cpp::InternalToCartesian() SourceForge.net
• [OpenBabel-Devel] [ openbabel-Patches-3196280 ] Fix indexing in obutil.cpp::InternalToCartesian() SourceForge.net
• [OpenBabel-Devel] [ openbabel-Patches-3194050 ] fix iterators with Python 3 SourceForge.net
• [OpenBabel-Devel] [ openbabel-Patches-3194037 ] ob-python wrap OBInternalCoord vector SourceForge.net
• [OpenBabel-Devel] [ openbabel-File Format Support-3192996 ] PDBQT format - compatibility with PyRx (Vina) and PaDEL-ADV SourceForge.net
• [OpenBabel-Devel] [ openbabel-Bugs-3187943 ] No wedged or hashed bonds in svg SourceForge.net
• [OpenBabel-Devel] [ openbabel-Bugs-3187084 ] --gen3D does not work for decalin SourceForge.net
• [OpenBabel-Devel] [ openbabel-Feature Requests-3187036 ] Documentation on quantum chemistry file formats SourceForge.net

• Earlier messages
• Later messages