openbabel-discuss  

Messages by Date

• 2017/06/12 Re: [Open Babel] InChI Question Noel O'Boyle
• 2017/06/10 Re: [Open Babel] InChI Question Hendrik Vennekate
• 2017/06/09 [Open Babel] install error Saman Salike
• 2017/06/09 Re: [Open Babel] removing salts changes the structure and add bonds to heterocyclic compounds with nitrogen... Noel O'Boyle
• 2017/06/09 Re: [Open Babel] InChI Question Noel O'Boyle
• 2017/06/08 Re: [Open Babel] InChI Question Hendrik Vennekate
• 2017/06/08 Re: [Open Babel] InChI Question Noel O'Boyle
• 2017/06/08 [Open Babel] InChI Question Hendrik Vennekate
• 2017/06/07 Re: [Open Babel] how to use CMAKE_PREFIX_PATH with openbabel Davide Olianas
• 2017/06/07 Re: [Open Babel] how to use CMAKE_PREFIX_PATH with openbabel David Hall
• 2017/06/07 Re: [Open Babel] how to use CMAKE_PREFIX_PATH with openbabel Geoffrey Hutchison
• 2017/06/07 Re: [Open Babel] how to use CMAKE_PREFIX_PATH with openbabel Davide Olianas
• 2017/06/07 Re: [Open Babel] how to use CMAKE_PREFIX_PATH with openbabel Noel O'Boyle
• 2017/06/07 [Open Babel] how to use CMAKE_PREFIX_PATH with openbabel Davide Olianas
• 2017/06/06 Re: [Open Babel] removing salts changes the structure and add bonds to heterocyclic compounds with nitrogen... Geoffrey Hutchison
• 2017/06/06 Re: [Open Babel] Errors with compiling open babel Fredrik Wallner
• 2017/06/06 [Open Babel] Errors with compiling open babel Nelly Lian
• 2017/06/06 Re: [Open Babel] Errors with compiling open babel Nelly Lian
• 2017/06/06 [Open Babel] removing salts changes the structure and add bonds to heterocyclic compounds with nitrogen... e_vikeved
• 2017/06/02 [Open Babel] Modify a forcefield xh s
• 2017/05/31 Re: [Open Babel] Canonical SMILES with disconnected parts Noel O'Boyle
• 2017/05/31 Re: [Open Babel] Canonical SMILES with disconnected parts xh s
• 2017/05/31 Re: [Open Babel] Canonical SMILES with disconnected parts Tim Vandermeersch
• 2017/05/31 Re: [Open Babel] Error when using compound.draw() in pybel installed by conda - PNG depiction support not found. Maciek Wójcikowski
• 2017/05/31 Re: [Open Babel] Error when using compound.draw() in pybel installed by conda - PNG depiction support not found. Noel O'Boyle
• 2017/05/31 Re: [Open Babel] Error when using compound.draw() in pybel installed by conda - PNG depiction support not found. Maciek Wójcikowski
• 2017/05/31 [Open Babel] Error when using compound.draw() in pybel installed by conda - PNG depiction support not found. Hongbin Yang
• 2017/05/27 Re: [Open Babel] Canonical SMILES with disconnected parts Geoff Hutchison
• 2017/05/27 Re: [Open Babel] Canonical SMILES with disconnected parts Noel O'Boyle
• 2017/05/26 [Open Babel] Canonical SMILES with disconnected parts xh s
• 2017/05/23 Re: [Open Babel] (no subject) Dimitri Maziuk
• 2017/05/23 Re: [Open Babel] (no subject) Marcos Villarreal
• 2017/05/23 Re: [Open Babel] (no subject) Geoffrey Hutchison
• 2017/05/23 Re: [Open Babel] (no subject) Marcos Villarreal
• 2017/05/23 Re: [Open Babel] (no subject) Noel O'Boyle
• 2017/05/23 Re: [Open Babel] (no subject) Noel O'Boyle
• 2017/05/23 Re: [Open Babel] (no subject) Marcos Villarreal
• 2017/05/23 Re: [Open Babel] (no subject) Marcos Villarreal
• 2017/05/22 Re: [Open Babel] (no subject) Miro Moman
• 2017/05/22 Re: [Open Babel] (no subject) Noel O'Boyle
• 2017/05/22 [Open Babel] (no subject) Marcos Villarreal
• 2017/05/19 Re: [Open Babel] MM3 atom typing Noel O'Boyle
• 2017/05/19 [Open Babel] MM3 atom typing Jan Halborg Jensen
• 2017/05/18 Re: [Open Babel] Cannot use readstring() or readfile() Noel O'Boyle
• 2017/05/15 Re: [Open Babel] Cannot use readstring() or readfile() tly...@lyonstech.net
• 2017/05/14 [Open Babel] a problem when using openbabel-2.4.1 to get MACCS Yang, Dong
• 2017/05/14 Re: [Open Babel] Cannot use readstring() or readfile() phuongdo
• 2017/05/14 [Open Babel] Generate low energy 3D conformer with python phuongdo
• 2017/05/12 Re: [Open Babel] having trouble generating .png picture in c++ xh s
• 2017/05/11 Re: [Open Babel] having trouble generating .png picture in c++ Fredrik Wallner
• 2017/05/11 Re: [Open Babel] having trouble generating .png picture in c++ xh s
• 2017/05/11 Re: [Open Babel] having trouble generating .png picture in c++ Geoffrey Hutchison
• 2017/05/11 [Open Babel] having trouble generating .png picture in c++ xh s
• 2017/05/08 Re: [Open Babel] conversion AddOption doesn't work Fredrik Wallner
• 2017/05/07 Re: [Open Babel] How to run readstring in pybel? Peng Yu
• 2017/05/07 Re: [Open Babel] How to run readstring in pybel? David Hall
• 2017/05/07 Re: [Open Babel] How to run readstring in pybel? Peng Yu
• 2017/05/07 Re: [Open Babel] How to run readstring in pybel? Hongbin Yang
• 2017/05/07 [Open Babel] How to run readstring in pybel? Peng Yu
• 2017/05/06 Re: [Open Babel] [OpenBabel-scripting] Help needed with OpenBabel in python3 Geoffrey Hutchison
• 2017/05/05 Re: [Open Babel] conversion AddOption doesn't work Fredrik Wallner
• 2017/05/05 [Open Babel] conversion AddOption doesn't work xh s
• 2017/05/02 Re: [Open Babel] broken link Andrew Dalke
• 2017/05/02 [Open Babel] broken link Alistar Ottochian
• 2017/04/28 Re: [Open Babel] Problem with gcc5 and above Nicolas Cheron
• 2017/04/27 Re: [Open Babel] Problem with gcc5 and above Dmitri Maziuk
• 2017/04/27 Re: [Open Babel] Maximum size of files Noel O'Boyle
• 2017/04/27 Re: [Open Babel] change charge of a atom in a OBMol Noel O'Boyle
• 2017/04/27 Re: [Open Babel] Problem with gcc5 and above Noel O'Boyle
• 2017/04/27 Re: [Open Babel] Problem with gcc5 and above Geoffrey Hutchison
• 2017/04/27 [Open Babel] Maximum size of files Chris Swain
• 2017/04/26 Re: [Open Babel] Problem with gcc5 and above Dmitri Maziuk
• 2017/04/26 Re: [Open Babel] Problem with gcc5 and above Nicolas Cheron
• 2017/04/25 [Open Babel] change charge of a atom in a OBMol xh s
• 2017/04/22 Re: [Open Babel] Problem with gcc5 and above Noel O'Boyle
• 2017/04/22 [Open Babel] Problem with gcc5 and above Nicolas Cheron
• 2017/04/21 Re: [Open Babel] Including molecular charge when converting xyz to SMILES Geoffrey Hutchison
• 2017/04/21 [Open Babel] Including molecular charge when converting xyz to SMILES Jan Halborg Jensen
• 2017/04/18 Re: [Open Babel] Calculating Fingerprints Pascal Muller
• 2017/04/16 [Open Babel] Calculating Fingerprints Mehmet Aziz YIRIK
• 2017/04/15 Re: [Open Babel] Calculating fingerprints of a list of SMILES Andrew Dalke
• 2017/04/15 [Open Babel] Calculating fingerprints of a list of SMILES Mehmet Aziz YIRIK
• 2017/04/09 Re: [Open Babel] About pybel module installation Maciek Wójcikowski
• 2017/04/08 [Open Babel] About pybel module installation Phuong Do
• 2017/04/02 Re: [Open Babel] (no subject) Noel O'Boyle
• 2017/03/31 [Open Babel] (no subject) Tife Awonaike
• 2017/03/30 Re: [Open Babel] how to use the new ECFP<n> fingerprints? Andrew Dalke
• 2017/03/30 Re: [Open Babel] how to use the new ECFP<n> fingerprints? Noel O'Boyle
• 2017/03/30 Re: [Open Babel] how to use the new ECFP<n> fingerprints? Andrew Dalke
• 2017/03/29 Re: [Open Babel] Does openbabel (python wrapper) affect cairo and ruin it ? Noel O'Boyle
• 2017/03/29 [Open Babel] Does openbabel (python wrapper) affect cairo and ruin it ? Hongbin Yang
• 2017/03/29 Re: [Open Babel] how to use the new ECFP<n> fingerprints? Andrew Dalke
• 2017/03/29 Re: [Open Babel] how to use the new ECFP<n> fingerprints? Noel O'Boyle
• 2017/03/28 [Open Babel] how to use the new ECFP<n> fingerprints? Andrew Dalke
• 2017/03/26 Re: [Open Babel] Openbabel to work with optimize command in pymol supremepack
• 2017/03/26 Re: [Open Babel] SMARTS search query teamouting
• 2017/03/26 Re: [Open Babel] Conversion : CML to SDF design
• 2017/03/26 Re: [Open Babel] Openbabel to work with optimize command in pymol supplyservice
• 2017/03/26 Re: [Open Babel] wrong Jan Halborg Jensen
• 2017/03/26 [Open Babel] Positive values of Energy homeopathynews
• 2017/03/26 Re: [Open Babel] how to add matrix3x3 data to OBAtom shabdaclinic
• 2017/03/23 Re: [Open Babel] wrong Noel O'Boyle
• 2017/03/22 Re: [Open Babel] wrong Noel O'Boyle
• 2017/03/21 Re: [Open Babel] wrong Andrew Dalke
• 2017/03/21 [Open Babel] wrong Jan Halborg Jensen
• 2017/03/19 Re: [Open Babel] Cannot use readstring() or readfile() Noel O'Boyle
• 2017/03/19 Re: [Open Babel] Cannot use readstring() or readfile() tly...@lyonstech.net
• 2017/03/18 Re: [Open Babel] Cannot use readstring() or readfile() Noel O'Boyle
• 2017/03/18 Re: [Open Babel] Cannot use readstring() or readfile() Terry Lyons
• 2017/03/18 Re: [Open Babel] Cannot use readstring() or readfile() Noel O'Boyle
• 2017/03/18 Re: [Open Babel] Cannot use readstring() or readfile() tly...@lyonstech.net
• 2017/03/17 [Open Babel] error message in the installation test Cecile Valsecchi
• 2017/03/15 Re: [Open Babel] how to add matrix3x3 data to OBAtom Noel O'Boyle
• 2017/03/15 [Open Babel] how to add matrix3x3 data to OBAtom ivan.petit
• 2017/03/14 Re: [Open Babel] Cannot use readstring() or readfile() Noel O'Boyle
• 2017/03/13 Re: [Open Babel] Positive values of Energy (python) Geoffrey Hutchison
• 2017/03/11 Re: [Open Babel] problem with open babel install David Hall
• 2017/03/11 [Open Babel] problem with open babel install Yue Qian
• 2017/03/09 Re: [Open Babel] Using pybel.readstring() and using pybel in Python 2.7 Fredrik Wallner
• 2017/03/09 Re: [Open Babel] Using pybel.readstring() and using pybel in Python 2.7 Quim Aguirre
• 2017/03/09 Re: [Open Babel] Using pybel.readstring() and using pybel in Python 2.7 David Hall
• 2017/03/09 [Open Babel] Using pybel.readstring() and using pybel in Python 2.7 Quim Aguirre
• 2017/03/07 Re: [Open Babel] SMARTS search query Noel O'Boyle
• 2017/03/07 Re: [Open Babel] SMARTS search query Stephen Roughley
• 2017/03/07 [Open Babel] SMARTS search query Gravestock David GBJH
• 2017/03/06 [Open Babel] Positive values of Energy (python) Filip Stefaniak
• 2017/03/06 Re: [Open Babel] Conversion : CML to SDF Sebastien
• 2017/03/05 [Open Babel] Use openbabel conformer search in python i4hashmi
• 2017/03/05 Re: [Open Babel] Cannot use readstring() or readfile() Fredrik Wallner
• 2017/03/05 [Open Babel] Cannot use readstring() or readfile() phuongdnp
• 2017/03/04 Re: [Open Babel] Openbabel to work with optimize command in pymol Geoffrey Hutchison
• 2017/03/04 Re: [Open Babel] open babel source installation - issues Karim Rafie (PG Research)
• 2017/03/03 Re: [Open Babel] open babel source installation - issues Geoffrey Hutchison
• 2017/03/03 Re: [Open Babel] Openbabel to work with optimize command in pymol Fredrik Wallner
• 2017/03/03 Re: [Open Babel] Conversion : CML to SDF Chris Morley
• 2017/03/03 [Open Babel] Openbabel to work with optimize command in pymol Bhattacharjee, Arnab
• 2017/03/03 [Open Babel] Conversion : CML to SDF Sebastien
• 2017/03/01 Re: [Open Babel] open babel source installation - issues Chris Swain
• 2017/03/01 Re: [Open Babel] open babel source installation - issues Karim Rafie (PG Research)
• 2017/03/01 Re: [Open Babel] open babel source installation - issues Fredrik Wallner
• 2017/02/28 [Open Babel] open babel source installation - issues Karim Rafie (PG Research)
• 2017/02/28 Re: [Open Babel] Conformational search Rafel Israels
• 2017/02/27 [Open Babel] Conformational search Mohammad Goodarzi
• 2017/02/24 Re: [Open Babel] determine in code the pdb atom name of an OBAtom John Baxter
• 2017/02/24 Re: [Open Babel] determine in code the pdb atom name of an OBAtom Stefano Forli
• 2017/02/24 Re: [Open Babel] determine in code the pdb atom name of an OBAtom Stefano Forli
• 2017/02/24 [Open Babel] determine in code the pdb atom name of an OBAtom John Baxter
• 2017/02/24 Re: [Open Babel] question regarding smiles string Pascal Muller
• 2017/02/24 [Open Babel] question regarding smiles string 宋堃
• 2017/02/22 Re: [Open Babel] Installation issue on python 32bit Noel O'Boyle
• 2017/02/22 Re: [Open Babel] Installation issue on python 32bit Ilenia Giangreco
• 2017/02/21 Re: [Open Babel] Maximum time exceeded Tim Vandermeersch
• 2017/02/21 Re: [Open Babel] Maximum time exceeded Noel O'Boyle
• 2017/02/21 [Open Babel] Installation issue on python 32bit Ilenia Giangreco
• 2017/02/21 Re: [Open Babel] Maximum time exceeded Jan-Joris Devogelaer
• 2017/02/21 Re: [Open Babel] Maximum time exceeded Noel O'Boyle
• 2017/02/20 Re: [Open Babel] Maximum time exceeded Tim Vandermeersch
• 2017/02/20 [Open Babel] Maximum time exceeded Jan-Joris Devogelaer
• 2017/02/19 Re: [Open Babel] OpenBabel for Python 3? i4hashmi
• 2017/02/19 Re: [Open Babel] OpenBabel for Python 3? David Hall
• 2017/02/19 Re: [Open Babel] OpenBabel for Python 3? i4hashmi
• 2017/02/17 Re: [Open Babel] OpenBabel not Working in Python 3.6 Noel O'Boyle
• 2017/02/14 Re: [Open Babel] How to Install openbabel for Python 3.6 on macOS Sierra 10.12.3 i4hashmi
• 2017/02/14 [Open Babel] Abbreviations and syperatoms Chris Swain
• 2017/02/13 Re: [Open Babel] How to Install openbabel for Python 3.6 on macOS Sierra 10.12.3 Geoffrey Hutchison
• 2017/02/13 Re: [Open Babel] How to Install openbabel for Python 3.6 on macOS Sierra 10.12.3 i4hashmi
• 2017/02/13 Re: [Open Babel] How to Install openbabel for Python 3.6 on macOS Sierra 10.12.3 Noel O'Boyle
• 2017/02/13 Re: [Open Babel] Orca file coordiniates are different from Chemcraft Koosha
• 2017/02/13 Re: [Open Babel] How to Install openbabel for Python 3.6 on macOS Sierra 10.12.3 Maciek Wójcikowski
• 2017/02/12 [Open Babel] How to Install openbabel for Python 3.6 on macOS Sierra 10.12.3 i4hashmi
• 2017/02/11 Re: [Open Babel] OpenBabel not Working in Python 3.6 Noel O'Boyle
• 2017/02/11 [Open Babel] OpenBabel not Working in Python 3.6 Muhammad Ali Hashmi
• 2017/02/09 Re: [Open Babel] Orca file coordiniates are different from Chemcraft Geoffrey Hutchison
• 2017/02/09 [Open Babel] Orca file coordiniates are different from Chemcraft Koosha
• 2017/02/09 [Open Babel] Linaclotide, Novel Therapy for the Treatment of Chronic Idiopathic Constipation AdaB
• 2017/02/07 Re: [Open Babel] enriching catalog. seeking advice Geoffrey Hutchison
• 2017/02/06 [Open Babel] enriching catalog. seeking advice info system
• 2017/02/06 Re: [Open Babel] Turn off wedge and hash bonds Noel O'Boyle
• 2017/02/05 [Open Babel] Turn off wedge and hash bonds Samo Lešnik
• 2017/02/02 Re: [Open Babel] issue with cairo support / having problem drawing 2D molecules Noel O'Boyle
• 2017/02/02 Re: [Open Babel] issue with cairo support / having problem drawing 2D molecules Geoffrey Hutchison
• 2017/02/01 Re: [Open Babel] issue with cairo support / having problem drawing 2D molecules Geoffrey Hutchison
• 2017/02/01 [Open Babel] Error on reading ChemDraw CDX file format Chong Hak Chae
• 2017/01/31 [Open Babel] issue with cairo support / having problem drawing 2D molecules xh s
• 2017/01/27 Re: [Open Babel] cif to pdb Geoffrey Hutchison
• 2017/01/26 Re: [Open Babel] cif to pdb user_openbabel
• 2017/01/26 Re: [Open Babel] cif to pdb Noel O'Boyle
• 2017/01/25 [Open Babel] cif to pdb user_openbabel
• 2017/01/25 Re: [Open Babel] Isomer generator Jean-Marc Nuzillard
• 2017/01/25 Re: [Open Babel] Isomer generator Rafel Israels
• 2017/01/24 [Open Babel] Isomer generator xh s
• 2017/01/17 Re: [Open Babel] Support information Kohulan Rajan
• 2017/01/17 [Open Babel] A question about random seed in openbabel Sergey Sosnin
• 2017/01/16 Re: [Open Babel] Support information Geoffrey Hutchison
• 2017/01/16 Re: [Open Babel] SMARTS question Noel O'Boyle
• 2017/01/16 Re: [Open Babel] SMARTS question Gravestock David GBJH
• 2017/01/13 Re: [Open Babel] Support information Geoffrey Hutchison
• 2017/01/11 [Open Babel] cif to poscar Hanieh Ghodrati
• 2017/01/10 [Open Babel] Support information Kohulan Rajan
• 2017/01/10 Re: [Open Babel] distorted rings with obminimize -ff GAFF Eiso AB

• Earlier messages
• Later messages