openbabel-discuss  

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• • Re: [Open Babel] how to use CMAKE_PREFIX_PATH with openbabel Davide Olianas
  • Re: [Open Babel] how to use CMAKE_PREFIX_PATH with openbabel David Hall
• [Open Babel] Errors with compiling open babel Nelly Lian
  • Re: [Open Babel] Errors with compiling open babel Nelly Lian
  • Re: [Open Babel] Errors with compiling open babel Fredrik Wallner
• [Open Babel] removing salts changes the structure and add bonds to heterocyclic compounds with nitrogen... e_vikeved
  • Re: [Open Babel] removing salts changes the structure and add bonds to heterocyclic compounds with nitrogen... Geoffrey Hutchison
  • Re: [Open Babel] removing salts changes the structure and add bonds to heterocyclic compounds with nitrogen... Noel O'Boyle
• [Open Babel] Modify a forcefield xh s
• [Open Babel] Error when using compound.draw() in pybel installed by conda - PNG depiction support not found. Hongbin Yang
  • Re: [Open Babel] Error when using compound.draw() in pybel installed by conda - PNG depiction support not found. Maciek Wójcikowski
  • Re: [Open Babel] Error when using compound.draw() in pybel installed by conda - PNG depiction support not found. Noel O'Boyle
  • Re: [Open Babel] Error when using compound.draw() in pybel installed by conda - PNG depiction support not found. Maciek Wójcikowski
• [Open Babel] Canonical SMILES with disconnected parts xh s
  • Re: [Open Babel] Canonical SMILES with disconnected parts Noel O'Boyle
  • Re: [Open Babel] Canonical SMILES with disconnected parts Geoff Hutchison
  • Re: [Open Babel] Canonical SMILES with disconnected parts Tim Vandermeersch
  • Re: [Open Babel] Canonical SMILES with disconnected parts xh s
  • Re: [Open Babel] Canonical SMILES with disconnected parts Noel O'Boyle
• [Open Babel] MM3 atom typing Jan Halborg Jensen
  • Re: [Open Babel] MM3 atom typing Noel O'Boyle
• [Open Babel] a problem when using openbabel-2.4.1 to get MACCS Yang, Dong
• [Open Babel] Generate low energy 3D conformer with python phuongdo
• [Open Babel] having trouble generating .png picture in c++ xh s
  • Re: [Open Babel] having trouble generating .png picture in c++ Geoffrey Hutchison
  • Re: [Open Babel] having trouble generating .png picture in c++ xh s
  • Re: [Open Babel] having trouble generating .png picture in c++ Fredrik Wallner
  • Re: [Open Babel] having trouble generating .png picture in c++ xh s
• [Open Babel] How to run readstring in pybel? Peng Yu
  • Re: [Open Babel] How to run readstring in pybel? Hongbin Yang
  • Re: [Open Babel] How to run readstring in pybel? Peng Yu
  • Re: [Open Babel] How to run readstring in pybel? David Hall
  • Re: [Open Babel] How to run readstring in pybel? Peng Yu
• Re: [Open Babel] [OpenBabel-scripting] Help needed with OpenBabel in python3 Geoffrey Hutchison
• [Open Babel] conversion AddOption doesn't work xh s
  • Re: [Open Babel] conversion AddOption doesn't work Fredrik Wallner
  • Re: [Open Babel] conversion AddOption doesn't work Fredrik Wallner
• [Open Babel] broken link Alistar Ottochian
  • Re: [Open Babel] broken link Andrew Dalke
• [Open Babel] Maximum size of files Chris Swain
  • Re: [Open Babel] Maximum size of files Noel O'Boyle
• [Open Babel] change charge of a atom in a OBMol xh s
  • Re: [Open Babel] change charge of a atom in a OBMol Noel O'Boyle
• [Open Babel] Problem with gcc5 and above Nicolas Cheron
  • Re: [Open Babel] Problem with gcc5 and above Noel O'Boyle
  • Re: [Open Babel] Problem with gcc5 and above Nicolas Cheron
  • Re: [Open Babel] Problem with gcc5 and above Dmitri Maziuk
  • Re: [Open Babel] Problem with gcc5 and above Geoffrey Hutchison
  • Re: [Open Babel] Problem with gcc5 and above Noel O'Boyle
  • Re: [Open Babel] Problem with gcc5 and above Dmitri Maziuk
  • Re: [Open Babel] Problem with gcc5 and above Nicolas Cheron
• [Open Babel] Including molecular charge when converting xyz to SMILES Jan Halborg Jensen
  • Re: [Open Babel] Including molecular charge when converting xyz to SMILES Geoffrey Hutchison
• [Open Babel] Calculating Fingerprints Mehmet Aziz YIRIK
  • Re: [Open Babel] Calculating Fingerprints Pascal Muller
• [Open Babel] Calculating fingerprints of a list of SMILES Mehmet Aziz YIRIK
  • Re: [Open Babel] Calculating fingerprints of a list of SMILES Andrew Dalke
• [Open Babel] About pybel module installation Phuong Do
  • Re: [Open Babel] About pybel module installation Maciek Wójcikowski
• [Open Babel] Does openbabel (python wrapper) affect cairo and ruin it ? Hongbin Yang
  • Re: [Open Babel] Does openbabel (python wrapper) affect cairo and ruin it ? Noel O'Boyle
• [Open Babel] how to use the new ECFP<n> fingerprints? Andrew Dalke
  • Re: [Open Babel] how to use the new ECFP<n> fingerprints? Noel O'Boyle
  • Re: [Open Babel] how to use the new ECFP<n> fingerprints? Andrew Dalke
  • Re: [Open Babel] how to use the new ECFP<n> fingerprints? Andrew Dalke
  • Re: [Open Babel] how to use the new ECFP<n> fingerprints? Noel O'Boyle
  • Re: [Open Babel] how to use the new ECFP<n> fingerprints? Andrew Dalke
• [Open Babel] wrong Jan Halborg Jensen
  • Re: [Open Babel] wrong Andrew Dalke
  • Re: [Open Babel] wrong Noel O'Boyle
  • Re: [Open Babel] wrong Jan Halborg Jensen
  • Re: [Open Babel] wrong Noel O'Boyle
• [Open Babel] error message in the installation test Cecile Valsecchi
• [Open Babel] how to add matrix3x3 data to OBAtom ivan.petit
  • Re: [Open Babel] how to add matrix3x3 data to OBAtom Noel O'Boyle
  • Re: [Open Babel] how to add matrix3x3 data to OBAtom shabdaclinic
• [Open Babel] problem with open babel install Yue Qian
  • Re: [Open Babel] problem with open babel install David Hall
• [Open Babel] Using pybel.readstring() and using pybel in Python 2.7 Quim Aguirre
  • Re: [Open Babel] Using pybel.readstring() and using pybel in Python 2.7 David Hall
  • Re: [Open Babel] Using pybel.readstring() and using pybel in Python 2.7 Quim Aguirre
  • Re: [Open Babel] Using pybel.readstring() and using pybel in Python 2.7 Fredrik Wallner
• [Open Babel] SMARTS search query Gravestock David GBJH
  • Re: [Open Babel] SMARTS search query Stephen Roughley
  • Re: [Open Babel] SMARTS search query Noel O'Boyle
  • Re: [Open Babel] SMARTS search query teamouting
• [Open Babel] Positive values of Energy (python) Filip Stefaniak
  • Re: [Open Babel] Positive values of Energy (python) Geoffrey Hutchison
  • [Open Babel] Positive values of Energy homeopathynews
• [Open Babel] Use openbabel conformer search in python i4hashmi
• [Open Babel] Cannot use readstring() or readfile() phuongdnp
  • Re: [Open Babel] Cannot use readstring() or readfile() Fredrik Wallner
  • Re: [Open Babel] Cannot use readstring() or readfile() Noel O'Boyle
  • Re: [Open Babel] Cannot use readstring() or readfile() tly...@lyonstech.net
  • Re: [Open Babel] Cannot use readstring() or readfile() Noel O'Boyle
  • Re: [Open Babel] Cannot use readstring() or readfile() Terry Lyons
  • Re: [Open Babel] Cannot use readstring() or readfile() Noel O'Boyle
  • Re: [Open Babel] Cannot use readstring() or readfile() tly...@lyonstech.net
  • Re: [Open Babel] Cannot use readstring() or readfile() Noel O'Boyle
  • Re: [Open Babel] Cannot use readstring() or readfile() phuongdo
  • Re: [Open Babel] Cannot use readstring() or readfile() tly...@lyonstech.net
  • Re: [Open Babel] Cannot use readstring() or readfile() Noel O'Boyle
• [Open Babel] Openbabel to work with optimize command in pymol Bhattacharjee, Arnab
  • Re: [Open Babel] Openbabel to work with optimize command in pymol Fredrik Wallner
  • Re: [Open Babel] Openbabel to work with optimize command in pymol Geoffrey Hutchison
  • Re: [Open Babel] Openbabel to work with optimize command in pymol supplyservice
  • Re: [Open Babel] Openbabel to work with optimize command in pymol supremepack
• [Open Babel] Conversion : CML to SDF Sebastien
  • Re: [Open Babel] Conversion : CML to SDF Chris Morley
  • Re: [Open Babel] Conversion : CML to SDF Sebastien
  • Re: [Open Babel] Conversion : CML to SDF design
• [Open Babel] open babel source installation - issues Karim Rafie (PG Research)
  • Re: [Open Babel] open babel source installation - issues Fredrik Wallner
  • Re: [Open Babel] open babel source installation - issues Karim Rafie (PG Research)
  • Re: [Open Babel] open babel source installation - issues Geoffrey Hutchison
  • Re: [Open Babel] open babel source installation - issues Karim Rafie (PG Research)
  • Re: [Open Babel] open babel source installation - issues Chris Swain
• [Open Babel] Conformational search Mohammad Goodarzi
  • Re: [Open Babel] Conformational search Rafel Israels
• [Open Babel] determine in code the pdb atom name of an OBAtom John Baxter
  • Re: [Open Babel] determine in code the pdb atom name of an OBAtom Stefano Forli
  • Re: [Open Babel] determine in code the pdb atom name of an OBAtom Stefano Forli
  • Re: [Open Babel] determine in code the pdb atom name of an OBAtom John Baxter
• [Open Babel] question regarding smiles string 宋堃
  • Re: [Open Babel] question regarding smiles string Pascal Muller
• [Open Babel] Installation issue on python 32bit Ilenia Giangreco
  • Re: [Open Babel] Installation issue on python 32bit Noel O'Boyle
  • Re: [Open Babel] Installation issue on python 32bit Ilenia Giangreco
• [Open Babel] Maximum time exceeded Jan-Joris Devogelaer
  • Re: [Open Babel] Maximum time exceeded Tim Vandermeersch
  • Re: [Open Babel] Maximum time exceeded Noel O'Boyle
  • Re: [Open Babel] Maximum time exceeded Jan-Joris Devogelaer
  • Re: [Open Babel] Maximum time exceeded Noel O'Boyle
  • Re: [Open Babel] Maximum time exceeded Tim Vandermeersch
• [Open Babel] Abbreviations and syperatoms Chris Swain
• [Open Babel] How to Install openbabel for Python 3.6 on macOS Sierra 10.12.3 i4hashmi
  • Re: [Open Babel] How to Install openbabel for Python 3.6 on macOS Sierra 10.12.3 Maciek Wójcikowski
  • Re: [Open Babel] How to Install openbabel for Python 3.6 on macOS Sierra 10.12.3 Noel O'Boyle
  • Re: [Open Babel] How to Install openbabel for Python 3.6 on macOS Sierra 10.12.3 i4hashmi
  • Re: [Open Babel] How to Install openbabel for Python 3.6 on macOS Sierra 10.12.3 Geoffrey Hutchison
  • Re: [Open Babel] How to Install openbabel for Python 3.6 on macOS Sierra 10.12.3 i4hashmi
• [Open Babel] OpenBabel not Working in Python 3.6 Muhammad Ali Hashmi
  • Re: [Open Babel] OpenBabel not Working in Python 3.6 Noel O'Boyle
  • Re: [Open Babel] OpenBabel not Working in Python 3.6 Noel O'Boyle
  • Re: [Open Babel] OpenBabel not Working in Python 3.6 RandyBonnette
• [Open Babel] Orca file coordiniates are different from Chemcraft Koosha
  • Re: [Open Babel] Orca file coordiniates are different from Chemcraft Geoffrey Hutchison
  • Re: [Open Babel] Orca file coordiniates are different from Chemcraft Koosha
• [Open Babel] Linaclotide, Novel Therapy for the Treatment of Chronic Idiopathic Constipation AdaB
• [Open Babel] enriching catalog. seeking advice info system
  • Re: [Open Babel] enriching catalog. seeking advice Geoffrey Hutchison
• [Open Babel] Turn off wedge and hash bonds Samo Lešnik
  • Re: [Open Babel] Turn off wedge and hash bonds Noel O'Boyle
• [Open Babel] Error on reading ChemDraw CDX file format Chong Hak Chae
• [Open Babel] issue with cairo support / having problem drawing 2D molecules xh s
  • Re: [Open Babel] issue with cairo support / having problem drawing 2D molecules Geoffrey Hutchison
  • Re: [Open Babel] issue with cairo support / having problem drawing 2D molecules Geoffrey Hutchison
  • Re: [Open Babel] issue with cairo support / having problem drawing 2D molecules Noel O'Boyle
• [Open Babel] cif to pdb user_openbabel
  • Re: [Open Babel] cif to pdb Noel O'Boyle
  • Re: [Open Babel] cif to pdb user_openbabel
  • Re: [Open Babel] cif to pdb Geoffrey Hutchison
• [Open Babel] Isomer generator xh s
  • Re: [Open Babel] Isomer generator Rafel Israels
  • Re: [Open Babel] Isomer generator Jean-Marc Nuzillard
• [Open Babel] A question about random seed in openbabel Sergey Sosnin
• [Open Babel] cif to poscar Hanieh Ghodrati
• [Open Babel] Support information Kohulan Rajan
  • Re: [Open Babel] Support information Geoffrey Hutchison
  • Re: [Open Babel] Support information Geoffrey Hutchison
  • Re: [Open Babel] Support information Kohulan Rajan
• [Open Babel] distorted rings with obminimize -ff GAFF Eiso AB
  • Re: [Open Babel] distorted rings with obminimize -ff GAFF David van der Spoel
  • Re: [Open Babel] distorted rings with obminimize -ff GAFF Eiso AB
  • Re: [Open Babel] distorted rings with obminimize -ff GAFF David van der Spoel
• [Open Babel] Conformer Search vs. Conformer Generation kcpearce
  • Re: [Open Babel] Conformer Search vs. Conformer Generation Geoffrey Hutchison
  • Re: [Open Babel] Conformer Search vs. Conformer Generation kcpearce
  • Re: [Open Babel] Conformer Search vs. Conformer Generation Noel O'Boyle
  • Re: [Open Babel] Conformer Search vs. Conformer Generation kcpearce
  • Re: [Open Babel] Conformer Search vs. Conformer Generation Noel O'Boyle
  • Re: [Open Babel] Conformer Search vs. Conformer Generation kcpearce
• [Open Babel] rmsd problem 宋堃
  • Re: [Open Babel] rmsd problem Geoffrey Hutchison
• [Open Babel] Monte Carlo Conformer Search kcpearce
• [Open Babel] Batch minimization of ligands ishan
  • Re: [Open Babel] Batch minimization of ligands Pranav
  • Re: [Open Babel] Batch minimization of ligands ishan
  • Re: [Open Babel] Batch minimization of ligands Dimitri Maziuk
  • Re: [Open Babel] Batch minimization of ligands Pranav
  • Re: [Open Babel] Batch minimization of ligands David Hall
  • Re: [Open Babel] Batch minimization of ligands Dimitri Maziuk
• [Open Babel] Pybel Installation Om
• [Open Babel] pybel installation problem on windows (64bits) machine Julee Adesara
  • Re: [Open Babel] pybel installation problem on windows (64bits) machine Noel O'Boyle
• [Open Babel] Unrealistic qeq and qtpie charges EARLEY, CLARKE
• [Open Babel] Unrealistic qtpie and qeq charges EARLEY, CLARKE
• [Open Babel] strange behavior with OpenBabel::OBResidueAtomIter with big residue ivan petit
• [Open Babel] error with complin Mohammad Goodarzi
  • Re: [Open Babel] error with complin Fredrik Wallner

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