openbabel-discuss  

Messages by Thread

• • Re: [Open Babel] error with complin Mohammad Goodarzi
  • Re: [Open Babel] error with complin Fredrik Wallner
  • Re: [Open Babel] error with complin Mohammad Goodarzi
  • Re: [Open Babel] error with complin Fredrik Wallner
  • Re: [Open Babel] error with complin Mohammad Goodarzi
  • Re: [Open Babel] error with complin Fredrik Wallner
  • Re: [Open Babel] error with complin Mohammad Goodarzi
  • Re: [Open Babel] error with complin Fredrik Wallner
• [Open Babel] Dear all, QEq partial charge predicts all zero value. Any suggestions ? peter308
  • Re: [Open Babel] Dear all, QEq partial charge predicts all zero value. Any suggestions ? Geoffrey Hutchison
• [Open Babel] g++ can't find "openbabel/obconversion.h" James Johnson
  • Re: [Open Babel] g++ can't find "openbabel/obconversion.h" David Hall
  • Re: [Open Babel] g++ can't find "openbabel/obconversion.h" Geoffrey Hutchison
  • Re: [Open Babel] g++ can't find "openbabel/obconversion.h" Geoffrey Hutchison
  • Re: [Open Babel] g++ can't find "openbabel/obconversion.h" Dimitri Maziuk
• [Open Babel] Maintaining cis/trans after fragmentation Sam Tonddast-Navaei
  • Re: [Open Babel] Maintaining cis/trans after fragmentation Noel O'Boyle
  • Re: [Open Babel] Maintaining cis/trans after fragmentation Sam Tonddast-Navaei
  • Re: [Open Babel] Maintaining cis/trans after fragmentation Noel O'Boyle
  • Re: [Open Babel] Maintaining cis/trans after fragmentation Noel O'Boyle
  • Re: [Open Babel] Maintaining cis/trans after fragmentation Noel O'Boyle
  • Re: [Open Babel] Maintaining cis/trans after fragmentation Sam Tonddast-Navaei
  • Re: [Open Babel] Maintaining cis/trans after fragmentation Sam Tonddast-Navaei
  • Re: [Open Babel] Maintaining cis/trans after fragmentation Sam Tonddast-Navaei
  • Re: [Open Babel] Maintaining cis/trans after fragmentation Noel O'Boyle
  • Re: [Open Babel] Maintaining cis/trans after fragmentation Sam Tonddast-Navaei
  • Re: [Open Babel] Maintaining cis/trans after fragmentation Geoffrey Hutchison
• [Open Babel] Problem installing Pybel & OpenBabel 2.41. on Windows Richard Marchese Robinson
  • Re: [Open Babel] Problem installing Pybel & OpenBabel 2.41. on Windows Richard Marchese Robinson
  • Re: [Open Babel] Problem installing Pybel & OpenBabel 2.41. on Windows Noel O'Boyle
• [Open Babel] Build a pdb molecule. problem to provide the atoms name ivan petit
  • Re: [Open Babel] Build a pdb molecule. problem to provide the atoms name David Hall
• [Open Babel] add hydrogens appropriate for pH Chris Swain
  • Re: [Open Babel] add hydrogens appropriate for pH Geoffrey Hutchison
  • Re: [Open Babel] add hydrogens appropriate for pH Chris Swain
  • Re: [Open Babel] add hydrogens appropriate for pH Giovanni Cincilla
  • Re: [Open Babel] add hydrogens appropriate for pH Chris Swain
  • Re: [Open Babel] add hydrogens appropriate for pH Stefano Forli
  • Re: [Open Babel] add hydrogens appropriate for pH Chris Swain
  • Re: [Open Babel] add hydrogens appropriate for pH Geoffrey Hutchison
  • Re: [Open Babel] add hydrogens appropriate for pH Stefano Forli
  • Re: [Open Babel] add hydrogens appropriate for pH Chris Swain
  • Re: [Open Babel] add hydrogens appropriate for pH Geoffrey Hutchison
• [Open Babel] Problems on InChI to IKnChIkey conversions Peter Fischer
• [Open Babel] MOPAC Chris Swain
  • Re: [Open Babel] MOPAC Pascal Muller
  • Re: [Open Babel] MOPAC Chris Swain
  • Re: [Open Babel] MOPAC Maciek Wójcikowski
  • Re: [Open Babel] MOPAC Geoffrey Hutchison
  • Re: [Open Babel] MOPAC Chris Swain
• [Open Babel] status of OBDotNet Dan Field
  • Re: [Open Babel] status of OBDotNet Geoffrey Hutchison
• [Open Babel] OBConversion in Open Babel version 2.4.1 Jördis-Ann Schüler
  • Re: [Open Babel] OBConversion in Open Babel version 2.4.1 Geoffrey Hutchison
  • Re: [Open Babel] OBConversion in Open Babel version 2.4.1 Jördis-Ann Schüler
  • Re: [Open Babel] OBConversion in Open Babel version 2.4.1 Jördis-Ann Schüler
  • Re: [Open Babel] OBConversion in Open Babel version 2.4.1 Steffen Neumann
  • Re: [Open Babel] OBConversion in Open Babel version 2.4.1 Geoffrey Hutchison
• [Open Babel] CMake error Luis Fernando Cofas Vargas
  • Re: [Open Babel] CMake error Fredrik Wallner
  • [Open Babel] conformational sampling of ring puckering Eiso AB
• [Open Babel] Compiling OpenBabel 2.4.x - Errors in OBGUI.cpp Fritz
  • Re: [Open Babel] Compiling OpenBabel 2.4.x - Errors in OBGUI.cpp Noel O'Boyle
  • Re: [Open Babel] Compiling OpenBabel 2.4.x - Errors in OBGUI.cpp John
  • Re: [Open Babel] Compiling OpenBabel 2.4.x - Errors in OBGUI.cpp Noel O'Boyle
  • Re: [Open Babel] Compiling OpenBabel 2.4.x - Errors in OBGUI.cpp Noel O'Boyle
  • Re: [Open Babel] Compiling OpenBabel 2.4.x - Errors in OBGUI.cpp John Todd
• [Open Babel] OpenMP in a C++ code with Openbabel Nicolas Cheron
  • Re: [Open Babel] OpenMP in a C++ code with Openbabel Nicolas Cheron
  • Re: [Open Babel] OpenMP in a C++ code with Openbabel Noel O'Boyle
  • Re: [Open Babel] OpenMP in a C++ code with Openbabel Noel O'Boyle
  • Re: [Open Babel] OpenMP in a C++ code with Openbabel Nicolas Cheron
  • Re: [Open Babel] OpenMP in a C++ code with Openbabel Dimitri Maziuk
• [Open Babel] How to get the hydrogen atom to show in front of the bromine atom hongqiang shang
• [Open Babel] FW: Mychem SQL query for Tanimoto function Martin Morissette
  • Re: [Open Babel] FW: Mychem SQL query for Tanimoto function Fredrik Wallner
• [Open Babel] [Pybel, make3d, .mol] Why is there no "make2D()", and why can't I just "flatten()" a mol file? T V
  • Re: [Open Babel] [Pybel, make3d, .mol] Why is there no "make2D()", and why can't I just "flatten()" a mol file? Noel O'Boyle
  • Re: [Open Babel] [Pybel, make3d, .mol] Why is there no "make2D()", and why can't I just "flatten()" a mol file? T V
  • Re: [Open Babel] [Pybel, make3d, .mol] Why is there no "make2D()", and why can't I just "flatten()" a mol file? Noel O'Boyle
• [Open Babel] Problem with Pybel installation for Anaconda Richard Marchese Robinson
  • Re: [Open Babel] Problem with Pybel installation for Anaconda Noel O'Boyle
  • Re: [Open Babel] Problem with Pybel installation for Anaconda Maciek Wójcikowski
  • Re: [Open Babel] Problem with Pybel installation for Anaconda Richard Marchese Robinson
  • Re: [Open Babel] Problem with Pybel installation for Anaconda jsecomoral
• [Open Babel] Snap Package for Open Babel Noel O'Boyle
  • Re: [Open Babel] Snap Package for Open Babel R. K. Belew
  • Re: [Open Babel] Snap Package for Open Babel Noel O'Boyle
• [Open Babel] Java bindings for openbabel 2.4.0 Jason Ott
  • Re: [Open Babel] Java bindings for openbabel 2.4.0 Noel O'Boyle
  • Re: [Open Babel] Java bindings for openbabel 2.4.0 Geoffrey Hutchison
  • Re: [Open Babel] Java bindings for openbabel 2.4.0 Jason Ott
  • Re: [Open Babel] Java bindings for openbabel 2.4.0 Noel O'Boyle
  • Re: [Open Babel] Java bindings for openbabel 2.4.0 Jason Ott
  • Re: [Open Babel] Java bindings for openbabel 2.4.0 Noel O'Boyle
  • Re: [Open Babel] Java bindings for openbabel 2.4.0 Jason Ott
  • Re: [Open Babel] Java bindings for openbabel 2.4.0 Noel O'Boyle
  • Re: [Open Babel] Java bindings for openbabel 2.4.0 Jason Ott
  • Re: [Open Babel] Java bindings for openbabel 2.4.0 Jason Ott
  • Re: [Open Babel] Java bindings for openbabel 2.4.0 Noel O'Boyle
  • Re: [Open Babel] Java bindings for openbabel 2.4.0 David Hall
• [Open Babel] Neutral element valence electrons? Patrick Avery
• Re: [Open Babel] [OpenBabel-scripting] smi support problem in pybel/openbabel python Noel O'Boyle
• [Open Babel] Conformer generation samdani
  • Re: [Open Babel] Conformer generation Noel O'Boyle
  • Re: [Open Babel] Conformer generation Noel O'Boyle
  • [Open Babel] Conformer generation Heiner Atze
  • [Open Babel] Conformer generation Heiner Atze
• [Open Babel] one for obdepict Dimitri Maziuk
• [Open Babel] Formal Charge : Convert chem draw cdx file to smi file 澤田敏彦
• Re: [Open Babel] OpenBabel-discuss Digest, Vol 124, Issue 14 Henrique Musseli Cezar
  • Re: [Open Babel] OpenBabel-discuss Digest, Vol 124, Issue 14 Noel O'Boyle
• [Open Babel] Open Babel 2.4.0 on Windows Noel O'Boyle
• [Open Babel] ANNOUNCE: Open Babel 2.4.0 Released Geoffrey Hutchison
  • Re: [Open Babel] ANNOUNCE: Open Babel 2.4.0 Released Giovanni Cincilla
  • Re: [Open Babel] ANNOUNCE: Open Babel 2.4.0 Released Geoffrey Hutchison
  • Re: [Open Babel] ANNOUNCE: Open Babel 2.4.0 Released Giovanni Cincilla
  • [Open Babel] ANNOUNCE: Open Babel 3.0.0 Released Geoffrey Hutchison
• [Open Babel] What exact diseases loratadine can be applied for? AdaB
• [Open Babel] BUG: Nitrogen chirality Sam Tonddast-Navaei
  • Re: [Open Babel] BUG: Nitrogen chirality Geoffrey Hutchison
  • Re: [Open Babel] BUG: Nitrogen chirality Sam Tonddast-Navaei
• [Open Babel] loss of stereochemistry after protonization Sam Tonddast-Navaei
• Re: [Open Babel] error: ?std::tr1? has not been declared using #std::tr1::shared_ptr Torsten Sachse
• [Open Babel] How to enumerate all possible stereoisomers of a molecule with a not defined stereocenter? Giovanni Cincilla
  • Re: [Open Babel] How to enumerate all possible stereoisomers of a molecule with a not defined stereocenter? Noel O'Boyle
  • Re: [Open Babel] How to enumerate all possible stereoisomers of a molecule with a not defined stereocenter? Stefano Forli
  • Re: [Open Babel] How to enumerate all possible stereoisomers of a molecule with a not defined stereocenter? Giovanni Cincilla
• [Open Babel] error: ‘std::tr1’ has not been declared using std::tr1::shared_ptr riccardo innocenti
• [Open Babel] Converting PDB to SMILES and matching atom orders Sam Tonddast-Navaei
  • Re: [Open Babel] Converting PDB to SMILES and matching atom orders Stefano Forli
  • Re: [Open Babel] Converting PDB to SMILES and matching atom orders Sam Tonddast-Navaei
  • Re: [Open Babel] Converting PDB to SMILES and matching atom orders David Hall
  • Re: [Open Babel] Converting PDB to SMILES and matching atom orders Sam Tonddast-Navaei
• [Open Babel] tutorials on small molecule energy minimization and substructure searching Benji Horning
  • Re: [Open Babel] tutorials on small molecule energy minimization and substructure searching Fredrik Wallner
  • Re: [Open Babel] tutorials on small molecule energy minimization and substructure searching Miro Moman
• [Open Babel] my email address Jo Boehm
• [Open Babel] OpenBabel for Python 3? John
  • Re: [Open Babel] OpenBabel for Python 3? Geoffrey Hutchison
  • Re: [Open Babel] OpenBabel for Python 3? Geoffrey Hutchison
  • Re: [Open Babel] OpenBabel for Python 3? David Hall
  • Re: [Open Babel] OpenBabel for Python 3? David Hall
  • Re: [Open Babel] OpenBabel for Python 3? John
  • Re: [Open Babel] OpenBabel for Python 3? tpsanjan
  • Re: [Open Babel] OpenBabel for Python 3? Maciek Wójcikowski
  • Re: [Open Babel] OpenBabel for Python 3? tpsanjan
  • Re: [Open Babel] OpenBabel for Python 3? i4hashmi
  • Re: [Open Babel] OpenBabel for Python 3? David Hall
  • Re: [Open Babel] OpenBabel for Python 3? i4hashmi
  • Re: [Open Babel] OpenBabel for Python 3? RandyBonnette
• [Open Babel] Atomic charge changed during conversion from pdb to mol2 samdani
  • Re: [Open Babel] Atomic charge changed during conversion from pdb to mol2 Stefano Forli
  • Re: [Open Babel] Atomic charge changed during conversion from pdb to mol2 Noel O'Boyle
• Re: [Open Babel] 2.3.2 release: make test errors (isomorphism, rotor, pytest). lester sigauke
  • Re: [Open Babel] 2.3.2 release: make test errors (isomorphism, rotor, pytest). Noel O'Boyle
• [Open Babel] Open Babel 2.3 unable to filter batch SDF files on basis of logP and ROTATABLE_BOND baccilus
  • Re: [Open Babel] Open Babel 2.3 unable to filter batch SDF files on basis of logP and ROTATABLE_BOND Miro Moman
  • Re: [Open Babel] Open Babel 2.3 unable to filter batch SDF files on basis of logP and ROTATABLE_BOND baccilus
  • Re: [Open Babel] Open Babel 2.3 unable to filter batch SDF files on basis of logP and ROTATABLE_BOND Geoffrey Hutchison
• [Open Babel] Command line help for protonation Stuart
  • Re: [Open Babel] Command line help for protonation Pascal Muller
  • Re: [Open Babel] Command line help for protonation Stuart Ember
  • Re: [Open Babel] Command line help for protonation Geoffrey Hutchison
  • Re: [Open Babel] Command line help for protonation Stuart Ember
  • Re: [Open Babel] Command line help for protonation Pascal Muller
  • Re: [Open Babel] Command line help for protonation Miro Moman
  • Re: [Open Babel] Command line help for protonation Stuart Ember
• [Open Babel] Building a molecule ( with SMILES) along a given vector raindeath
  • Re: [Open Babel] Building a molecule ( with SMILES) along a given vector Geoffrey Hutchison
  • Re: [Open Babel] Building a molecule ( with SMILES) along a given vector raindeath
• [Open Babel] java openbabel help wfeng1280
• [Open Babel] New Windows User having problems with Openbabel (not sure if the first posting worked) Stuart
  • Re: [Open Babel] New Windows User having problems with Openbabel (not sure if the first posting worked) Geoffrey Hutchison
• [Open Babel] New Windows User having problems with Openbabel Stuart
  • Re: [Open Babel] New Windows User having problems with Openbabel Mixda
• Re: [Open Babel] Ligand Information losing during splitting of large dataset Geoffrey Hutchison
• [Open Babel] Problem in Open babel, when in working with Mesmer 4.1 Sourav Ghoshal
  • Re: [Open Babel] Problem in Open babel, when in working with Mesmer 4.1 Noel O'Boyle
• [Open Babel] Cannot understand the element label Du. jrhaulung
  • Re: [Open Babel] Cannot understand the element label Du. Pascal Muller
  • Re: [Open Babel] Cannot understand the element label Du. jrhaulung
  • Re: [Open Babel] Cannot understand the element label Du. Miro Moman
• Re: [Open Babel] [InChI-discuss] Fw: inchi numbering of pro-chiral protons Noel O'Boyle
• [Open Babel] Generating all cis-trans stereoisomers cgram
  • Re: [Open Babel] Generating all cis-trans stereoisomers Noel O'Boyle
  • Re: [Open Babel] Generating all cis-trans stereoisomers cgram
  • Re: [Open Babel] Generating all cis-trans stereoisomers Noel O'Boyle
• [Open Babel] obminimize Bossart Roman (bossarom)
  • Re: [Open Babel] obminimize Geoffrey Hutchison
  • [Open Babel] Obminimize samdani
• [Open Babel] obconformer Bossart Roman (bossarom)
  • Re: [Open Babel] obconformer Geoffrey Hutchison
• [Open Babel] GAFF2 in babel? Albert
  • Re: [Open Babel] GAFF2 in babel? David Hall
  • Re: [Open Babel] GAFF2 in babel? David Hall
  • Re: [Open Babel] GAFF2 in babel? Albert
  • Re: [Open Babel] GAFF2 in babel? David van der Spoel
  • Re: [Open Babel] GAFF2 in babel? Geoffrey Hutchison
• [Open Babel] Obconformer / Obminimize bossarom

• Earlier messages
• Later messages