openbabel-discuss

Messages by Date

2017/01/05 Re: [Open Babel] Conformer Search vs. Conformer Generation kcpearce
2017/01/04 Re: [Open Babel] rmsd problem Geoffrey Hutchison
2017/01/04 Re: [Open Babel] Conformer Search vs. Conformer Generation Geoffrey Hutchison
2017/01/04 [Open Babel] Conformer Search vs. Conformer Generation kcpearce
2017/01/04 [Open Babel] rmsd problem 宋堃
2016/12/28 Re: [Open Babel] Maintaining cis/trans after fragmentation Sam Tonddast-Navaei
2016/12/28 Re: [Open Babel] Maintaining cis/trans after fragmentation Noel O'Boyle
2016/12/27 Re: [Open Babel] Batch minimization of ligands Dimitri Maziuk
2016/12/27 Re: [Open Babel] Batch minimization of ligands David Hall
2016/12/27 Re: [Open Babel] Batch minimization of ligands Pranav
2016/12/26 Re: [Open Babel] Maintaining cis/trans after fragmentation Sam Tonddast-Navaei
2016/12/26 Re: [Open Babel] Maintaining cis/trans after fragmentation Sam Tonddast-Navaei
2016/12/26 Re: [Open Babel] Maintaining cis/trans after fragmentation Sam Tonddast-Navaei
2016/12/26 Re: [Open Babel] Maintaining cis/trans after fragmentation Noel O'Boyle
2016/12/26 Re: [Open Babel] Maintaining cis/trans after fragmentation Noel O'Boyle
2016/12/26 Re: [Open Babel] Maintaining cis/trans after fragmentation Noel O'Boyle
2016/12/26 Re: [Open Babel] Maintaining cis/trans after fragmentation Sam Tonddast-Navaei
2016/12/26 [Open Babel] Monte Carlo Conformer Search kcpearce
2016/12/26 Re: [Open Babel] Batch minimization of ligands Dimitri Maziuk
2016/12/26 Re: [Open Babel] Batch minimization of ligands ishan
2016/12/24 Re: [Open Babel] Batch minimization of ligands Pranav
2016/12/24 [Open Babel] Batch minimization of ligands ishan
2016/12/20 [Open Babel] Pybel Installation Om
2016/12/15 Re: [Open Babel] pybel installation problem on windows (64bits) machine Noel O'Boyle
2016/12/15 [Open Babel] pybel installation problem on windows (64bits) machine Julee Adesara
2016/12/14 Re: [Open Babel] add hydrogens appropriate for pH Geoffrey Hutchison
2016/12/14 Re: [Open Babel] add hydrogens appropriate for pH Chris Swain
2016/12/11 [Open Babel] Unrealistic qeq and qtpie charges EARLEY, CLARKE
2016/12/10 [Open Babel] Unrealistic qtpie and qeq charges EARLEY, CLARKE
2016/12/05 Re: [Open Babel] Problem installing Pybel & OpenBabel 2.41. on Windows Noel O'Boyle
2016/12/02 Re: [Open Babel] OpenBabel for Python 3? tpsanjan
2016/12/02 Re: [Open Babel] Problem installing Pybel & OpenBabel 2.41. on Windows Richard Marchese Robinson
2016/11/30 Re: [Open Babel] OpenBabel for Python 3? Maciek Wójcikowski
2016/11/30 Re: [Open Babel] OpenBabel for Python 3? tpsanjan
2016/11/29 [Open Babel] strange behavior with OpenBabel::OBResidueAtomIter with big residue ivan petit
2016/11/29 Re: [Open Babel] error with complin Fredrik Wallner
2016/11/29 Re: [Open Babel] error with complin Mohammad Goodarzi
2016/11/29 Re: [Open Babel] error with complin Fredrik Wallner
2016/11/29 Re: [Open Babel] error with complin Mohammad Goodarzi
2016/11/29 Re: [Open Babel] error with complin Fredrik Wallner
2016/11/29 Re: [Open Babel] error with complin Mohammad Goodarzi
2016/11/29 Re: [Open Babel] error with complin Fredrik Wallner
2016/11/29 Re: [Open Babel] error with complin Mohammad Goodarzi
2016/11/29 Re: [Open Babel] error with complin Fredrik Wallner
2016/11/29 [Open Babel] error with complin Mohammad Goodarzi
2016/11/27 Re: [Open Babel] Dear all, QEq partial charge predicts all zero value. Any suggestions ? Geoffrey Hutchison
2016/11/25 [Open Babel] Dear all, QEq partial charge predicts all zero value. Any suggestions ? peter308
2016/11/22 Re: [Open Babel] OBConversion in Open Babel version 2.4.1 Geoffrey Hutchison
2016/11/22 Re: [Open Babel] OBConversion in Open Babel version 2.4.1 Steffen Neumann
2016/11/21 Re: [Open Babel] g++ can't find "openbabel/obconversion.h" Dimitri Maziuk
2016/11/21 Re: [Open Babel] g++ can't find "openbabel/obconversion.h" Geoffrey Hutchison
2016/11/20 Re: [Open Babel] g++ can't find "openbabel/obconversion.h" Geoffrey Hutchison
2016/11/20 Re: [Open Babel] g++ can't find "openbabel/obconversion.h" David Hall
2016/11/20 [Open Babel] g++ can't find "openbabel/obconversion.h" James Johnson
2016/11/20 Re: [Open Babel] add hydrogens appropriate for pH Stefano Forli
2016/11/20 Re: [Open Babel] Maintaining cis/trans after fragmentation Geoffrey Hutchison
2016/11/20 Re: [Open Babel] add hydrogens appropriate for pH Geoffrey Hutchison
2016/11/20 Re: [Open Babel] Maintaining cis/trans after fragmentation Noel O'Boyle
2016/11/19 [Open Babel] Maintaining cis/trans after fragmentation Sam Tonddast-Navaei
2016/11/19 Re: [Open Babel] add hydrogens appropriate for pH Chris Swain
2016/11/18 Re: [Open Babel] add hydrogens appropriate for pH Stefano Forli
2016/11/18 [Open Babel] Problem installing Pybel & OpenBabel 2.41. on Windows Richard Marchese Robinson
2016/11/18 Re: [Open Babel] Build a pdb molecule. problem to provide the atoms name David Hall
2016/11/18 [Open Babel] Build a pdb molecule. problem to provide the atoms name ivan petit
2016/11/18 Re: [Open Babel] add hydrogens appropriate for pH Chris Swain
2016/11/18 Re: [Open Babel] add hydrogens appropriate for pH Giovanni Cincilla
2016/11/17 Re: [Open Babel] add hydrogens appropriate for pH Chris Swain
2016/11/17 Re: [Open Babel] add hydrogens appropriate for pH Geoffrey Hutchison
2016/11/17 [Open Babel] add hydrogens appropriate for pH Chris Swain
2016/11/16 Re: [Open Babel] OBConversion in Open Babel version 2.4.1 Jördis-Ann Schüler
2016/11/16 [Open Babel] Problems on InChI to IKnChIkey conversions Peter Fischer
2016/11/16 Re: [Open Babel] OBConversion in Open Babel version 2.4.1 Jördis-Ann Schüler
2016/11/15 Re: [Open Babel] MOPAC Chris Swain
2016/11/15 Re: [Open Babel] MOPAC Geoffrey Hutchison
2016/11/15 Re: [Open Babel] MOPAC Maciek Wójcikowski
2016/11/15 Re: [Open Babel] MOPAC Chris Swain
2016/11/15 Re: [Open Babel] MOPAC Pascal Muller
2016/11/15 [Open Babel] MOPAC Chris Swain
2016/11/11 Re: [Open Babel] OBConversion in Open Babel version 2.4.1 Geoffrey Hutchison
2016/11/10 [Open Babel] conformational sampling of ring puckering Eiso AB
2016/11/08 Re: [Open Babel] OpenMP in a C++ code with Openbabel Dimitri Maziuk
2016/11/08 Re: [Open Babel] status of OBDotNet Geoffrey Hutchison
2016/11/08 Re: [Open Babel] OpenMP in a C++ code with Openbabel Nicolas Cheron
2016/11/08 [Open Babel] status of OBDotNet Dan Field
2016/11/08 Re: [Open Babel] Compiling OpenBabel 2.4.x - Errors in OBGUI.cpp John Todd
2016/11/08 Re: [Open Babel] OpenMP in a C++ code with Openbabel Noel O'Boyle
2016/11/08 Re: [Open Babel] OpenMP in a C++ code with Openbabel Noel O'Boyle
2016/11/07 Re: [Open Babel] OpenMP in a C++ code with Openbabel Nicolas Cheron
2016/11/06 Re: [Open Babel] CMake error Fredrik Wallner
2016/11/05 Re: [Open Babel] Compiling OpenBabel 2.4.x - Errors in OBGUI.cpp Noel O'Boyle
2016/11/05 [Open Babel] OBConversion in Open Babel version 2.4.1 Jördis-Ann Schüler
2016/11/05 [Open Babel] CMake error Luis Fernando Cofas Vargas
2016/11/05 Re: [Open Babel] Compiling OpenBabel 2.4.x - Errors in OBGUI.cpp Noel O'Boyle
2016/11/05 Re: [Open Babel] Compiling OpenBabel 2.4.x - Errors in OBGUI.cpp John
2016/11/05 Re: [Open Babel] Compiling OpenBabel 2.4.x - Errors in OBGUI.cpp Noel O'Boyle
2016/11/03 [Open Babel] Compiling OpenBabel 2.4.x - Errors in OBGUI.cpp Fritz
2016/10/29 [Open Babel] OpenMP in a C++ code with Openbabel Nicolas Cheron
2016/10/23 [Open Babel] How to get the hydrogen atom to show in front of the bromine atom hongqiang shang
2016/10/22 Re: [Open Babel] [Pybel, make3d, .mol] Why is there no "make2D()", and why can't I just "flatten()" a mol file? T V
2016/10/22 Re: [Open Babel] [Pybel, make3d, .mol] Why is there no "make2D()", and why can't I just "flatten()" a mol file? Noel O'Boyle
2016/10/20 Re: [Open Babel] FW: Mychem SQL query for Tanimoto function Fredrik Wallner
2016/10/20 [Open Babel] FW: Mychem SQL query for Tanimoto function Martin Morissette
2016/10/20 Re: [Open Babel] [Pybel, make3d, .mol] Why is there no "make2D()", and why can't I just "flatten()" a mol file? Noel O'Boyle
2016/10/20 [Open Babel] [Pybel, make3d, .mol] Why is there no "make2D()", and why can't I just "flatten()" a mol file? T V
2016/10/17 Re: [Open Babel] Problem with Pybel installation for Anaconda Richard Marchese Robinson
2016/10/15 Re: [Open Babel] Problem with Pybel installation for Anaconda Maciek Wójcikowski
2016/10/15 Re: [Open Babel] Java bindings for openbabel 2.4.0 Noel O'Boyle
2016/10/15 Re: [Open Babel] Problem with Pybel installation for Anaconda Noel O'Boyle
2016/10/14 [Open Babel] Problem with Pybel installation for Anaconda Richard Marchese Robinson
2016/10/10 Re: [Open Babel] Snap Package for Open Babel Noel O'Boyle
2016/10/09 Re: [Open Babel] Snap Package for Open Babel R. K. Belew
2016/10/09 [Open Babel] Snap Package for Open Babel Noel O'Boyle
2016/10/06 Re: [Open Babel] Java bindings for openbabel 2.4.0 Jason Ott
2016/10/06 Re: [Open Babel] Java bindings for openbabel 2.4.0 Jason Ott
2016/10/06 Re: [Open Babel] Java bindings for openbabel 2.4.0 Jason Ott
2016/10/06 Re: [Open Babel] Java bindings for openbabel 2.4.0 Jason Ott
2016/10/06 Re: [Open Babel] Java bindings for openbabel 2.4.0 Jason Ott
2016/10/05 Re: [Open Babel] Java bindings for openbabel 2.4.0 Noel O'Boyle
2016/10/05 Re: [Open Babel] Java bindings for openbabel 2.4.0 Noel O'Boyle
2016/10/05 Re: [Open Babel] Java bindings for openbabel 2.4.0 Noel O'Boyle
2016/10/05 Re: [Open Babel] Java bindings for openbabel 2.4.0 Geoffrey Hutchison
2016/10/05 Re: [Open Babel] Java bindings for openbabel 2.4.0 David Hall
2016/10/05 Re: [Open Babel] Java bindings for openbabel 2.4.0 Noel O'Boyle
2016/10/05 [Open Babel] Java bindings for openbabel 2.4.0 Jason Ott
2016/09/30 [Open Babel] Obminimize samdani
2016/09/29 [Open Babel] Neutral element valence electrons? Patrick Avery
2016/09/29 Re: [Open Babel] [OpenBabel-scripting] smi support problem in pybel/openbabel python Noel O'Boyle
2016/09/29 Re: [Open Babel] Conformer generation Noel O'Boyle
2016/09/29 Re: [Open Babel] Conformer generation Noel O'Boyle
2016/09/29 [Open Babel] Conformer generation samdani
2016/09/26 [Open Babel] one for obdepict Dimitri Maziuk
2016/09/26 Re: [Open Babel] Building a molecule ( with SMILES) along a given vector raindeath
2016/09/26 Re: [Open Babel] ANNOUNCE: Open Babel 2.4.0 Released Giovanni Cincilla
2016/09/26 [Open Babel] Formal Charge : Convert chem draw cdx file to smi file 澤田敏彦
2016/09/26 Re: [Open Babel] ANNOUNCE: Open Babel 2.4.0 Released Geoffrey Hutchison
2016/09/24 Re: [Open Babel] ANNOUNCE: Open Babel 2.4.0 Released Giovanni Cincilla
2016/09/23 Re: [Open Babel] New Windows User having problems with Openbabel Mixda
2016/09/23 Re: [Open Babel] OpenBabel-discuss Digest, Vol 124, Issue 14 Noel O'Boyle
2016/09/23 Re: [Open Babel] OpenBabel-discuss Digest, Vol 124, Issue 14 Henrique Musseli Cezar
2016/09/22 [Open Babel] Open Babel 2.4.0 on Windows Noel O'Boyle
2016/09/22 [Open Babel] ANNOUNCE: Open Babel 2.4.0 Released Geoffrey Hutchison
2016/09/18 [Open Babel] What exact diseases loratadine can be applied for? AdaB
2016/09/17 Re: [Open Babel] BUG: Nitrogen chirality Sam Tonddast-Navaei
2016/09/17 Re: [Open Babel] BUG: Nitrogen chirality Geoffrey Hutchison
2016/09/16 [Open Babel] BUG: Nitrogen chirality Sam Tonddast-Navaei
2016/09/14 [Open Babel] loss of stereochemistry after protonization Sam Tonddast-Navaei
2016/09/13 Re: [Open Babel] install of open babel for pymol under window 10 - BABEL_DATADIR issues?? eolmon
2016/09/12 Re: [Open Babel] install of open babel for pymol under window 10 - BABEL_DATADIR issues?? Thomas Ryckmans
2016/09/12 Re: [Open Babel] SMARTS question Chris Swain
2016/09/12 Re: [Open Babel] SMARTS question Noel O'Boyle
2016/09/12 Re: [Open Babel] SMARTS question Noel O'Boyle
2016/09/12 Re: [Open Babel] SMARTS question Gravestock David GBJH
2016/09/10 Re: [Open Babel] install of open babel for pymol under window 10 - BABEL_DATADIR issues?? eolmon
2016/09/09 Re: [Open Babel] How to enumerate all possible stereoisomers of a molecule with a not defined stereocenter? Giovanni Cincilla
2016/09/08 Re: [Open Babel] How to enumerate all possible stereoisomers of a molecule with a not defined stereocenter? Stefano Forli
2016/09/08 Re: [Open Babel] How to enumerate all possible stereoisomers of a molecule with a not defined stereocenter? Noel O'Boyle
2016/09/08 Re: [Open Babel] error: ?std::tr1? has not been declared using #std::tr1::shared_ptr Torsten Sachse
2016/09/08 [Open Babel] How to enumerate all possible stereoisomers of a molecule with a not defined stereocenter? Giovanni Cincilla
2016/09/08 [Open Babel] error: ‘std::tr1’ has not been declared using std::tr1::shared_ptr riccardo innocenti
2016/08/31 Re: [Open Babel] Converting PDB to SMILES and matching atom orders Sam Tonddast-Navaei
2016/08/31 Re: [Open Babel] Converting PDB to SMILES and matching atom orders David Hall
2016/08/31 Re: [Open Babel] Converting PDB to SMILES and matching atom orders Sam Tonddast-Navaei
2016/08/31 Re: [Open Babel] Converting PDB to SMILES and matching atom orders Stefano Forli
2016/08/31 [Open Babel] Converting PDB to SMILES and matching atom orders Sam Tonddast-Navaei
2016/08/30 Re: [Open Babel] tutorials on small molecule energy minimization and substructure searching Miro Moman
2016/08/30 Re: [Open Babel] tutorials on small molecule energy minimization and substructure searching Fredrik Wallner
2016/08/30 [Open Babel] tutorials on small molecule energy minimization and substructure searching Benji Horning
2016/08/19 [Open Babel] my email address Jo Boehm
2016/08/09 Re: [Open Babel] OpenBabel for Python 3? John
2016/08/09 Re: [Open Babel] OpenBabel for Python 3? David Hall
2016/08/09 Re: [Open Babel] OpenBabel for Python 3? David Hall
2016/08/09 Re: [Open Babel] OpenBabel for Python 3? Geoffrey Hutchison
2016/08/09 Re: [Open Babel] Atomic charge changed during conversion from pdb to mol2 Noel O'Boyle
2016/08/08 Re: [Open Babel] OpenBabel for Python 3? Geoffrey Hutchison
2016/08/08 Re: [Open Babel] Command line help for protonation Pascal Muller
2016/08/07 [Open Babel] OpenBabel for Python 3? John
2016/08/06 Re: [Open Babel] Atomic charge changed during conversion from pdb to mol2 Stefano Forli
2016/08/06 [Open Babel] Atomic charge changed during conversion from pdb to mol2 samdani
2016/08/05 Re: [Open Babel] Command line help for protonation Stuart Ember
2016/08/05 Re: [Open Babel] Open Babel 2.3 unable to filter batch SDF files on basis of logP and ROTATABLE_BOND Geoffrey Hutchison
2016/08/05 Re: [Open Babel] Building a molecule ( with SMILES) along a given vector Geoffrey Hutchison
2016/08/05 Re: [Open Babel] Command line help for protonation Geoffrey Hutchison
2016/08/05 Re: [Open Babel] Open Babel 2.3 unable to filter batch SDF files on basis of logP and ROTATABLE_BOND baccilus
2016/08/05 Re: [Open Babel] Command line help for protonation Stuart Ember
2016/08/05 Re: [Open Babel] Command line help for protonation Stuart Ember
2016/08/05 Re: [Open Babel] 2.3.2 release: make test errors (isomorphism, rotor, pytest). Noel O'Boyle
2016/08/05 Re: [Open Babel] Open Babel 2.3 unable to filter batch SDF files on basis of logP and ROTATABLE_BOND Miro Moman
2016/08/05 Re: [Open Babel] 2.3.2 release: make test errors (isomorphism, rotor, pytest). lester sigauke
2016/08/05 [Open Babel] Open Babel 2.3 unable to filter batch SDF files on basis of logP and ROTATABLE_BOND baccilus
2016/08/05 Re: [Open Babel] Command line help for protonation Miro Moman
2016/08/05 Re: [Open Babel] Command line help for protonation Pascal Muller
2016/08/04 [Open Babel] Command line help for protonation Stuart
2016/08/01 [Open Babel] Building a molecule ( with SMILES) along a given vector raindeath
2016/07/31 [Open Babel] java openbabel help wfeng1280
2016/07/29 Re: [Open Babel] New Windows User having problems with Openbabel (not sure if the first posting worked) Geoffrey Hutchison
2016/07/28 [Open Babel] New Windows User having problems with Openbabel (not sure if the first posting worked) Stuart
2016/07/28 [Open Babel] New Windows User having problems with Openbabel Stuart
2016/07/26 Re: [Open Babel] Cannot understand the element label Du. Miro Moman
2016/07/26 Re: [Open Babel] Cannot understand the element label Du. jrhaulung
2016/07/25 Re: [Open Babel] Ligand Information losing during splitting of large dataset Geoffrey Hutchison