openbabel-devel
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2012/01/03
Re: [OpenBabel-Devel] Question about memcpy call in OBForceField::ConjugateGradientsTakeNSteps
Geoffrey Hutchison
2012/01/03
Re: [OpenBabel-Devel] Question about memcpy call in OBForceField::ConjugateGradientsTakeNSteps
David Lonie
2012/01/03
Re: [OpenBabel-Devel] Question about memcpy call in OBForceField::ConjugateGradientsTakeNSteps
Geoffrey Hutchison
2011/12/22
Re: [OpenBabel-Devel] [Open Babel] Open Babel: 10 Years and Future Directions
My Th
2011/12/22
Re: [OpenBabel-Devel] [Open Babel] Open Babel: 10 Years and Future Directions
Geoffrey Hutchison
2011/12/21
Re: [OpenBabel-Devel] [Open Babel] Open Babel: 10 Years and Future Directions
My Th
2011/12/21
Re: [OpenBabel-Devel] [Open Babel] Open Babel: 10 Years and Future Directions
Geoffrey Hutchison
2011/12/21
[OpenBabel-Devel] MolCore beginnings
David Lonie
2011/12/21
Re: [OpenBabel-Devel] [Open Babel] Open Babel: 10 Years and Future Directions
My Th
2011/12/21
Re: [OpenBabel-Devel] Open Babel: 10 Years and Future Directions
Marcus D. Hanwell
2011/12/20
[OpenBabel-Devel] Open Babel: 10 Years and Future Directions
Geoffrey Hutchison
2011/12/19
Re: [OpenBabel-Devel] PDB residue assignment problem
Noel O'Boyle
2011/12/16
Re: [OpenBabel-Devel] PDB residue assignment problem
Geoff Hutchison
2011/12/15
Re: [OpenBabel-Devel] PDB residue assignment problem
Geoff Hutchison
2011/12/15
Re: [OpenBabel-Devel] Storing conformers
Geoffrey Hutchison
2011/12/15
Re: [OpenBabel-Devel] Fingerprint of molfile
Marianne
2011/12/15
Re: [OpenBabel-Devel] Storing conformers
David Lonie
2011/12/15
Re: [OpenBabel-Devel] Storing conformers
Craig A. James
2011/12/15
Re: [OpenBabel-Devel] Storing conformers
David Lonie
2011/12/15
[OpenBabel-Devel] Storing conformers
David Lonie
2011/12/14
Re: [OpenBabel-Devel] Fingerprint of molfile
Noel O'Boyle
2011/12/14
Re: [OpenBabel-Devel] Fingerprint of molfile
Marianne Seijo
2011/12/14
Re: [OpenBabel-Devel] Fingerprint of molfile
Noel O'Boyle
2011/12/14
[OpenBabel-Devel] Fingerprint of molfile
Marianne Seijo
2011/12/13
Re: [OpenBabel-Devel] Simplying (and fixing) bindings
Noel O'Boyle
2011/12/13
Re: [OpenBabel-Devel] PDB residue assignment problem
Geoffrey Hutchison
2011/12/12
Re: [OpenBabel-Devel] PDB residue assignment problem
Noel O'Boyle
2011/12/12
Re: [OpenBabel-Devel] PDB residue assignment problem
Geoffrey Hutchison
2011/12/12
[OpenBabel-Devel] PDB residue assignment problem
Noel O'Boyle
2011/12/10
Re: [OpenBabel-Devel] [ openbabel-Bugs-3453452 ] CIF format reader doesn't handle alternate origin choices
Jean Bréfort
2011/12/10
Re: [OpenBabel-Devel] [ openbabel-Bugs-3453452 ] CIF format reader doesn't handle alternate origin choices
Vincent Favre-Nicolin
2011/12/10
Re: [OpenBabel-Devel] [ openbabel-Bugs-3453452 ] CIF format reader doesn't handle alternate origin choices
Jean Bréfort
2011/12/09
Re: [OpenBabel-Devel] [ openbabel-Bugs-3453452 ] CIF format reader doesn't handle alternate origin choices
Vincent Favre-Nicolin
2011/12/09
Re: [OpenBabel-Devel] Simplying (and fixing) bindings
Marcus D. Hanwell
2011/12/09
Re: [OpenBabel-Devel] Simplying (and fixing) bindings
Geoffrey Hutchison
2011/12/09
Re: [OpenBabel-Devel] Regression in MMFF94
Paolo Tosco
2011/12/09
Re: [OpenBabel-Devel] Binary serialization of OBMol objects
Jérôme Pansanel
2011/12/09
Re: [OpenBabel-Devel] Simplying (and fixing) bindings
Noel O'Boyle
2011/12/09
Re: [OpenBabel-Devel] Binary serialization of OBMol objects
Ernst-Georg Schmid
2011/12/08
Re: [OpenBabel-Devel] Binary serialization of OBMol objects
Tim Vandermeersch
2011/12/08
Re: [OpenBabel-Devel] Regression in MMFF94
Geoffrey Hutchison
2011/12/08
Re: [OpenBabel-Devel] Problems in OOP calculations
Geoffrey Hutchison
2011/12/08
[OpenBabel-Devel] Problems in OOP calculations
채종학
2011/12/08
[OpenBabel-Devel] Binary serialization of OBMol objects
Ernst-Georg Schmid
2011/12/08
[OpenBabel-Devel] [ openbabel-Bugs-3454303 ] obgrep R/S stereomatching wrong?
SourceForge . net
2011/12/07
Re: [OpenBabel-Devel] [PATCH] Fix [#1v2] hydrogen valence calculation
Geoff Hutchison
2011/12/07
Re: [OpenBabel-Devel] [PATCH] Inefficient idiom with STL empty() and size()
Geoff Hutchison
2011/12/07
Re: [OpenBabel-Devel] Simplying (and fixing) bindings
My Th
2011/12/07
[OpenBabel-Devel] [PATCH] Inefficient idiom with STL empty() and size()
roger
2011/12/07
[OpenBabel-Devel] [PATCH] Fix [#1v2] hydrogen valence calculation
roger
2011/12/07
Re: [OpenBabel-Devel] Simplying (and fixing) bindings
Noel O'Boyle
2011/12/07
Re: [OpenBabel-Devel] Simplying (and fixing) bindings
My Th
2011/12/07
Re: [OpenBabel-Devel] Simplying (and fixing) bindings
Marcus D. Hanwell
2011/12/07
[OpenBabel-Devel] [ openbabel-Bugs-3453452 ] CIF format reader doesn't handle alternate origin choices
SourceForge . net
2011/12/06
[OpenBabel-Devel] Simplying (and fixing) bindings
Noel O'Boyle
2011/12/06
[OpenBabel-Devel] [ openbabel-Patches-3452697 ] fillUC: Wrap atoms in unit cell with some fuzziness
SourceForge . net
2011/12/06
[OpenBabel-Devel] [ openbabel-Patches-3452482 ] Fix fillUC
SourceForge . net
2011/12/06
[OpenBabel-Devel] [ openbabel-Bugs-3452445 ] fillUC creates duplicate atoms
SourceForge . net
2011/12/02
[OpenBabel-Devel] [ openbabel-Bugs-3448379 ] SERINE residue incorrectly converted when last residue
SourceForge . net
2011/12/01
Re: [OpenBabel-Devel] Python bindings on MacOS X (again)
Noel O'Boyle
2011/12/01
[OpenBabel-Devel] Python bindings on MacOS X (again)
Richard West
2011/11/30
Re: [OpenBabel-Devel] ImplicitH failures
Chris Morley
2011/11/29
Re: [OpenBabel-Devel] ImplicitH failures
Noel O'Boyle
2011/11/16
Re: [OpenBabel-Devel] Mailing list moderation and community building
Geoff Hutchison
2011/11/16
Re: [OpenBabel-Devel] Mailing list moderation and community building
Noel O'Boyle
2011/11/15
Re: [OpenBabel-Devel] Relocatable openbabel installation / plugin path
David Lonie
2011/11/15
Re: [OpenBabel-Devel] Relocatable openbabel installation / plugin path
Marcus D. Hanwell
2011/11/15
[OpenBabel-Devel] Relocatable openbabel installation / plugin path
David Lonie
2011/11/15
Re: [OpenBabel-Devel] Mailing list moderation and community building
Craig A. James
2011/11/15
Re: [OpenBabel-Devel] Mailing list moderation and community building
Geoff Hutchison
2011/11/15
[OpenBabel-Devel] Mailing list moderation and community building
Noel O'Boyle
2011/11/10
Re: [OpenBabel-Devel] Static Builds
Geoff Hutchison
2011/11/10
Re: [OpenBabel-Devel] GetIdx vs GetId vs GetIndex
My Th
2011/11/10
Re: [OpenBabel-Devel] GetIdx vs GetId vs GetIndex
Igor Filippov [Contr]
2011/11/10
Re: [OpenBabel-Devel] GetIdx vs GetId vs GetIndex
Craig A. James
2011/11/10
[OpenBabel-Devel] [ openbabel-Bugs-3436249 ] Man page version information is outdated
SourceForge . net
2011/11/10
Re: [OpenBabel-Devel] GetIdx vs GetId vs GetIndex
My Th
2011/11/10
Re: [OpenBabel-Devel] Static compilation of plugins
My Th
2011/11/10
Re: [OpenBabel-Devel] GetIdx vs GetId vs GetIndex
Igor Filippov [Contr]
2011/11/10
[OpenBabel-Devel] [ openbabel-Patches-3436235 ] VASP format output
SourceForge . net
2011/11/10
Re: [OpenBabel-Devel] GetIdx vs GetId vs GetIndex
Chris Morley
2011/11/10
Re: [OpenBabel-Devel] Static compilation of plugins
Chris Morley
2011/11/10
[OpenBabel-Devel] Static compilation of plugins
My Th
2011/11/10
Re: [OpenBabel-Devel] GetIdx vs GetId vs GetIndex
Igor Filippov [Contr]
2011/11/10
Re: [OpenBabel-Devel] GetIdx vs GetId vs GetIndex
David Lonie
2011/11/10
Re: [OpenBabel-Devel] GetIdx vs GetId vs GetIndex
Chris Morley
2011/11/10
Re: [OpenBabel-Devel] GetIdx vs GetId vs GetIndex
David Lonie
2011/11/10
Re: [OpenBabel-Devel] GetIdx vs GetId vs GetIndex
Geoffrey Hutchison
2011/11/10
Re: [OpenBabel-Devel] GetIdx vs GetId vs GetIndex
My Th
2011/11/10
Re: [OpenBabel-Devel] GetIdx vs GetId vs GetIndex
David Lonie
2011/11/10
Re: [OpenBabel-Devel] GetIdx vs GetId vs GetIndex
Tim Vandermeersch
2011/11/10
Re: [OpenBabel-Devel] GetIdx vs GetId vs GetIndex
David Lonie
2011/11/10
[OpenBabel-Devel] GetIdx vs GetId vs GetIndex
David Lonie
2011/11/10
[OpenBabel-Devel] Smarts stereo support
Noel O'Boyle
2011/11/09
[OpenBabel-Devel] Threading and OBForceField
David Lonie
2011/11/07
[OpenBabel-Devel] [ openbabel-Bugs-3434544 ] error in similarity search
SourceForge . net
2011/11/04
[OpenBabel-Devel] Tautomers
Tim Vandermeersch
2011/11/02
[OpenBabel-Devel] [ openbabel-Bugs-3432431 ] perl bindings faild to compile on ppc64
SourceForge . net
2011/11/02
Re: [OpenBabel-Devel] ImplicitH failures
Chris Morley
2011/10/31
Re: [OpenBabel-Devel] ImplicitH failures
Geoff Hutchison
2011/10/31
[OpenBabel-Devel] [ openbabel-Bugs-3431239 ] Segmentation Fault FP4
SourceForge . net
2011/10/27
[OpenBabel-Devel] [ openbabel-Bugs-3429339 ] -DBUILD_GUI=ON required installing libwxgtk2.8-dev
SourceForge . net
2011/10/27
[OpenBabel-Devel] [ openbabel-Bugs-3429323 ] -DBUILD_GUI=ON required installing libwxbase2.8-dev
SourceForge . net
2011/10/25
[OpenBabel-Devel] [ openbabel-Bugs-3428432 ] memory leak with evil SMILES
SourceForge . net
2011/10/25
[OpenBabel-Devel] [ openbabel-Bugs-3428428 ] incomplete check for @SP chiral class
SourceForge . net
2011/10/25
[OpenBabel-Devel] [ openbabel-Bugs-3428423 ] @TH class isn't supported
SourceForge . net
2011/10/25
Re: [OpenBabel-Devel] cif reader and multimolecule files
Noel O'Boyle
2011/10/24
[OpenBabel-Devel] [ openbabel-Bugs-3428027 ] incorrect treatment of aromatic with explicit bond
SourceForge . net
2011/10/24
[OpenBabel-Devel] [ openbabel-Bugs-3427739 ] Incorrect InChI to inchikey conversion
SourceForge . net
2011/10/22
Re: [OpenBabel-Devel] cif reader and multimolecule files
Vincent Favre-Nicolin
2011/10/21
[OpenBabel-Devel] [ openbabel-Bugs-3426902 ] Incorrect InChI to inchikey conversion
SourceForge . net
2011/10/21
Re: [OpenBabel-Devel] Minor? problems building OpenBabel 2.3.1 with MinGW on Windows7
Ernst-Georg Schmid
2011/10/20
Re: [OpenBabel-Devel] Minor? problems building OpenBabel 2.3.1 with MinGW on Windows7
Igor Filippov [Contr]
2011/10/20
[OpenBabel-Devel] Minor? problems building OpenBabel 2.3.1 with MinGW on Windows7 - Update
Ernst-Georg Schmid
2011/10/20
[OpenBabel-Devel] Minor? problems building OpenBabel 2.3.1 with MinGW on Windows7
Ernst-Georg Schmid
2011/10/19
[OpenBabel-Devel] [ openbabel-Bugs-3426020 ] SMILES parser should fail with bad characters
SourceForge . net
2011/10/19
Re: [OpenBabel-Devel] convert from xyz to mol
Geoff Hutchison
2011/10/19
[OpenBabel-Devel] [ openbabel-Bugs-3425892 ] InChi ti InChiKey gives segmentation fault on 2.3.1
SourceForge . net
2011/10/19
[OpenBabel-Devel] convert from xyz to mol
petercraugh
2011/10/18
Re: [OpenBabel-Devel] Plugin loading patch
My Th
2011/10/18
Re: [OpenBabel-Devel] Plugin loading patch
Craig A. James
2011/10/18
Re: [OpenBabel-Devel] Plugin loading patch
My Th
2011/10/18
Re: [OpenBabel-Devel] Plugin loading patch
Chris Morley
2011/10/18
Re: [OpenBabel-Devel] Plugin loading patch
My Th
2011/10/18
Re: [OpenBabel-Devel] Plugin loading patch
Chris Morley
2011/10/18
[OpenBabel-Devel] [ openbabel-Bugs-3425216 ] define bond order as constant or introduce AddAromaticBond()
SourceForge . net
2011/10/17
Re: [OpenBabel-Devel] [Open Babel] ANNOUNCE: Open Babel 2.3.1 Release
Giovanni Cincilla
2011/10/17
[OpenBabel-Devel] ANNOUNCE: Open Babel 2.3.1 Release
Geoffrey Hutchison
2011/10/16
[OpenBabel-Devel] [ openbabel-Patches-3424383 ] Fix a bunch of compiler warnings
SourceForge . net
2011/10/16
[OpenBabel-Devel] [ openbabel-Patches-3424380 ] Don't overwrite plugin map pointers
SourceForge . net
2011/10/16
[OpenBabel-Devel] [ openbabel-Patches-3424378 ] Decompact plugin.h macros for readability
SourceForge . net
2011/10/14
Re: [OpenBabel-Devel] Segfault in OBForceField::MakeNewInstance()
My Th
2011/10/14
Re: [OpenBabel-Devel] Segfault in OBForceField::MakeNewInstance()
Chris Morley
2011/10/14
Re: [OpenBabel-Devel] Segfault in OBForceField::MakeNewInstance()
David Lonie
2011/10/14
Re: [OpenBabel-Devel] Segfault in OBForceField::MakeNewInstance()
My Th
2011/10/13
Re: [OpenBabel-Devel] Segfault in OBForceField::MakeNewInstance()
My Th
2011/10/13
Re: [OpenBabel-Devel] Segfault in OBForceField::MakeNewInstance()
My Th
2011/10/13
Re: [OpenBabel-Devel] Segfault in OBForceField::MakeNewInstance()
David Lonie
2011/10/13
[OpenBabel-Devel] [ openbabel-Bugs-3423054 ] inconsistent fingerprint generation
SourceForge . net
2011/10/13
Re: [OpenBabel-Devel] [Open Babel] problem with conversion from smi to fs followed by similarity search
Chris Mayne
2011/10/13
Re: [OpenBabel-Devel] [Open Babel] problem with conversion from smi to fs followed by similarity search
Noel O'Boyle
2011/10/13
[OpenBabel-Devel] [ openbabel-Bugs-3423013 ] Non-tet stereo wrongly identified as tet center
SourceForge . net
2011/10/13
Re: [OpenBabel-Devel] [Open Babel] problem with conversion from smi to fs followed by similarity search
Noel O'Boyle
2011/10/12
Re: [OpenBabel-Devel] Segfault in OBForceField::MakeNewInstance()
My Th
2011/10/12
Re: [OpenBabel-Devel] Segfault in OBForceField::MakeNewInstance()
David Lonie
2011/10/12
Re: [OpenBabel-Devel] Segfault in OBForceField::MakeNewInstance()
My Th
2011/10/12
Re: [OpenBabel-Devel] Segfault in OBForceField::MakeNewInstance()
David Lonie
2011/10/12
[OpenBabel-Devel] Segfault in OBForceField::MakeNewInstance()
David Lonie
2011/10/12
Re: [OpenBabel-Devel] Target Date for 2.3.1 Release - Friday Oct 14th
Dominik 'Rathann' Mierzejewski
2011/10/12
Re: [OpenBabel-Devel] [Open Babel] Open Babel Paper Published in J Cheminf
Giovanni Cincilla
2011/10/11
Re: [OpenBabel-Devel] Plugin loading patch
My Th
2011/10/10
Re: [OpenBabel-Devel] [ openbabel-Bugs-3417992 ] MOPAC to MOL gives segmentation fault (fwd)
Jiahao Chen
2011/10/10
Re: [OpenBabel-Devel] Merging InChI 1.0.4 into 2.3.1 release?
Chris Morley
2011/10/10
[OpenBabel-Devel] Merging InChI 1.0.4 into 2.3.1 release?
Geoffrey Hutchison
2011/10/09
Re: [OpenBabel-Devel] Plugin loading patch
My Th
2011/10/08
Re: [OpenBabel-Devel] Plugin loading patch
My Th
2011/10/08
Re: [OpenBabel-Devel] Plugin loading patch
Chris Morley
2011/10/08
Re: [OpenBabel-Devel] Plugin loading patch
My Th
2011/10/08
Re: [OpenBabel-Devel] Plugin loading patch
Geoff Hutchison
2011/10/08
Re: [OpenBabel-Devel] Plugin loading patch
My Th
2011/10/08
Re: [OpenBabel-Devel] Plugin loading patch
Chris Morley
2011/10/08
[OpenBabel-Devel] Plugin loading patch
My Th
2011/10/08
Re: [OpenBabel-Devel] Some layout issues
Noel O'Boyle
2011/10/07
[OpenBabel-Devel] Open Babel Paper Published in J Cheminf
Geoffrey Hutchison
2011/10/06
Re: [OpenBabel-Devel] Other windows changes (Was: something else)
Noel O'Boyle
2011/10/06
Re: [OpenBabel-Devel] OBUnitCell not compiling in SWIG bindings
Chris Morley
2011/10/06
Re: [OpenBabel-Devel] OBUnitCell not compiling in SWIG bindings
Noel O'Boyle
2011/10/06
Re: [OpenBabel-Devel] OBUnitCell not compiling in SWIG bindings
Chris Morley
2011/10/06
Re: [OpenBabel-Devel] OBUnitCell not compiling in SWIG bindings
Noel O'Boyle
2011/10/05
Re: [OpenBabel-Devel] OBUnitCell not compiling in SWIG bindings
David Lonie
2011/10/05
[OpenBabel-Devel] OBUnitCell not compiling in SWIG bindings
Chris Morley
2011/10/05
[OpenBabel-Devel] Target Date for 2.3.1 Release - Friday Oct 14th
Geoffrey Hutchison
2011/10/03
[OpenBabel-Devel] [ openbabel-Bugs-3417992 ] MOPAC to MOL gives segmentation fault
SourceForge . net
2011/09/25
Re: [OpenBabel-Devel] InChIKey as separate format?
Noel O'Boyle
2011/09/24
Re: [OpenBabel-Devel] InChIKey as separate format?
Chris Morley
2011/09/21
[OpenBabel-Devel] [ openbabel-Bugs-3412189 ] wrong aromaticity?
SourceForge . net
2011/09/20
[OpenBabel-Devel] [ openbabel-Bugs-3411738 ] ABI break in OBUnitCell class (trunk/r4401)
SourceForge . net
2011/09/19
[OpenBabel-Devel] InChIKey as separate format?
Noel O'Boyle
2011/09/18
Re: [OpenBabel-Devel] Useful conversion features
Chris Morley
2011/09/17
[OpenBabel-Devel] [ openbabel-Patches-3411037 ] Move plugin loading, load all plugins on first request
SourceForge . net
2011/09/17
Re: [OpenBabel-Devel] Useful conversion features
Noel O'Boyle
2011/09/17
Re: [OpenBabel-Devel] Sub-strucure search
Chris Morley
2011/09/16
Re: [OpenBabel-Devel] Sub-strucure search
andi
2011/09/16
Re: [OpenBabel-Devel] Sub-strucure search
Geoff Hutchison
2011/09/16
[OpenBabel-Devel] Sub-strucure search
andi
2011/09/16
[OpenBabel-Devel] Takanori 9303807 Oogaru は不在にしております。
ohgaru takanori
2011/09/16
Re: [OpenBabel-Devel] Useful conversion features
Chris Morley
2011/09/16
[OpenBabel-Devel] Useful conversion features
Noel O'Boyle
2011/09/16
Re: [OpenBabel-Devel] copying multi-conformer molecules
Noel O'Boyle
2011/09/15
Re: [OpenBabel-Devel] virtual function visibility
kc
2011/09/15
[OpenBabel-Devel] [ openbabel-Bugs-3410220 ] 3D atom connectivity error in pdbqt
SourceForge . net
2011/09/15
Re: [OpenBabel-Devel] InChI Key filter?
Chris Morley
2011/09/15
[OpenBabel-Devel] InChI Key filter?
Geoffrey Hutchison
2011/09/15
[OpenBabel-Devel] [ openbabel-Patches-3409984 ] Check supplied internal coordinate vector
SourceForge . net
2011/09/15
Re: [OpenBabel-Devel] CDash Tests and 2.3.1
Geoffrey Hutchison
2011/09/15
Re: [OpenBabel-Devel] CDash Tests and 2.3.1
Noel O'Boyle
2011/09/15
Re: [OpenBabel-Devel] CDash Tests and 2.3.1
Michael Banck
2011/09/14
Re: [OpenBabel-Devel] Patches in tracker and 2.3.1
Geoffrey Hutchison
2011/09/14
Re: [OpenBabel-Devel] Patches in tracker and 2.3.1
My Th
2011/09/14
Re: [OpenBabel-Devel] CDash Tests and 2.3.1
Noel O'Boyle
Earlier messages
Later messages