openbabel-scripting  

Messages by Date

• 2019/02/28 Re: [OpenBabel-scripting] dihedral angles in G09 output Noel O'Boyle
• 2019/02/28 Re: [OpenBabel-scripting] dihedral angles in G09 output Kenneth Irving via OpenBabel-scripting
• 2019/02/28 Re: [OpenBabel-scripting] dihedral angles in G09 output Noel O'Boyle
• 2019/02/27 [OpenBabel-scripting] dihedral angles in G09 output Kenneth Irving via OpenBabel-scripting
• 2017/05/06 [OpenBabel-scripting] Help needed with OpenBabel in python3 Nitish Garg
• 2016/09/29 Re: [OpenBabel-scripting] smi support problem in pybel/openbabel python Noel O'Boyle
• 2016/09/29 Re: [OpenBabel-scripting] smi support problem in pybel/openbabel python Jianshu Hu
• 2016/09/29 Re: [OpenBabel-scripting] smi support problem in pybel/openbabel python Jianshu Hu
• 2016/09/29 Re: [OpenBabel-scripting] smi support problem in pybel/openbabel python Noel O'Boyle
• 2016/09/29 [OpenBabel-scripting] smi support problem in pybel/openbabel python Jianshu Hu
• 2016/07/14 Re: [OpenBabel-scripting] Using Chemistry::OpenBabel::OBDescriptor::FindType in Perl David Rose
• 2016/07/14 Re: [OpenBabel-scripting] Using Chemistry::OpenBabel::OBDescriptor::FindType in Perl Noel O'Boyle
• 2016/07/14 Re: [OpenBabel-scripting] Using Chemistry::OpenBabel::OBDescriptor::FindType in Perl Fredrik Wallner
• 2016/07/12 [OpenBabel-scripting] Using Chemistry::OpenBabel::OBDescriptor::FindType in Perl David Rose
• 2015/09/17 Re: [OpenBabel-scripting] chiral bug in openbabel Noel O'Boyle
• 2015/09/17 [OpenBabel-scripting] chiral bug in openbabel qiancheng shen
• 2013/12/26 [OpenBabel-scripting] question about pybel for python 3.x S Joshua Swamidass
• 2013/11/04 [OpenBabel-scripting] considering new SWIG binding for R Kevin Horan
• 2013/06/11 [OpenBabel-scripting] Hola Scripters! Roscoe Casita
• 2013/02/13 [OpenBabel-scripting] Pybel : compute L5 return nan Quentin Delettre
• 2012/12/07 Re: [OpenBabel-scripting] split structures into new objects Noel O'Boyle
• 2012/11/08 Re: [OpenBabel-scripting] split structures into new objects Stefan Henrich
• 2012/11/07 Re: [OpenBabel-scripting] split structures into new objects Noel O'Boyle
• 2012/11/07 [OpenBabel-scripting] split structures into new objects Stefan Henrich
• 2012/08/27 [OpenBabel-scripting] Data directory missing from Open Babel 2.3.1 Installation? Richard Marchese Robinson
• 2012/08/09 [OpenBabel-scripting] charge wrongly calculated Hannes Loeffler
• 2012/08/03 [OpenBabel-scripting] AllowPartiallyTrustedCallers in OBDotNet DLL? Håvard Stranden
• 2012/03/28 Re: [OpenBabel-scripting] problem with Python/vector3 Noel O'Boyle
• 2012/03/27 [OpenBabel-scripting] problem with Python/vector3 Hannes Loeffler
• 2012/02/29 Re: [OpenBabel-scripting] Get number of carbon atoms? Pascal Muller
• 2012/02/28 [OpenBabel-scripting] Get number of carbon atoms? Håvard S
• 2012/02/07 Re: [OpenBabel-scripting] [Open Babel] Babel works in shell but not in PHP David Hall
• 2012/02/07 Re: [OpenBabel-scripting] [Open Babel] Babel works in shell but not in PHP David Hall
• 2012/01/31 Re: [OpenBabel-scripting] how to re-render (polish, relayout) a molfile Noel O'Boyle
• 2012/01/31 [OpenBabel-scripting] how to re-render (polish, relayout) a molfile Jan Hummel
• 2012/01/31 [OpenBabel-scripting] Babel works in shell but not in PHP Sangeetha Subramaniam
• 2012/01/17 Re: [OpenBabel-scripting] [Open Babel] pybel - (howto) calculation of RMSD for two molecules (but different conformers) Noel O'Boyle
• 2012/01/17 Re: [OpenBabel-scripting] [Open Babel] pybel - (howto) calculation of RMSD for two molecules (but different conformers) Visvaldas K.
• 2012/01/17 Re: [OpenBabel-scripting] [Open Babel] pybel - (howto) calculation of RMSD for two molecules (but different conformers) Noel O'Boyle
• 2012/01/16 Re: [OpenBabel-scripting] [Open Babel] pybel - (howto) calculation of RMSD for two molecules (but different conformers) Visvaldas K.
• 2012/01/06 Re: [OpenBabel-scripting] OSX 6.8 Openbabel python bindings Visvaldas K.
• 2012/01/05 Re: [OpenBabel-scripting] OSX 6.8 Openbabel python bindings Noel O'Boyle
• 2012/01/04 Re: [OpenBabel-scripting] OSX 6.8 Openbabel python bindings Visvaldas K.
• 2011/12/19 [OpenBabel-scripting] API for generating 2D coordinates or 3D->2D conversion? Ilya Balabin
• 2011/12/19 Re: [OpenBabel-scripting] API for generating 2D coordinates or 3D->2D conversion? Ilya Balabin
• 2011/12/15 Re: [OpenBabel-scripting] API for generating 2D coordinates or 3D->2D conversion? Marianne
• 2011/12/15 Re: [OpenBabel-scripting] API for generating 2D coordinates or 3D->2D conversion? Marianne
• 2011/11/28 Re: [OpenBabel-scripting] more graceful exit for make3D on large molecules Arturo, Steven (SG)
• 2011/11/24 Re: [OpenBabel-scripting] OSX 6.8 Openbabel python bindings Noel O'Boyle
• 2011/11/21 [OpenBabel-scripting] OBForceField Java Alexander Klenner
• 2011/11/16 [OpenBabel-scripting] NOTICE: Closure of the openbabel-scripting mailing list Noel O'Boyle
• 2011/11/15 Re: [OpenBabel-scripting] more graceful exit for make3D on large molecules Noel O'Boyle
• 2011/11/15 Re: [OpenBabel-scripting] more graceful exit for make3D on large molecules Adrià Cereto Massagué
• 2011/11/15 [OpenBabel-scripting] more graceful exit for make3D on large molecules Arturo, Steven (SG)
• 2011/11/13 Re: [OpenBabel-scripting] Script for descriptor calculation Noel O'Boyle
• 2011/11/13 [OpenBabel-scripting] Script for descriptor calculation Vasanthanathan Poongavanam
• 2011/11/10 Re: [OpenBabel-scripting] OSX 6.8 Openbabel python bindings Geoff Hutchison
• 2011/11/10 [OpenBabel-scripting] OSX 6.8 Openbabel python bindings pierrelb
• 2011/11/10 Re: [OpenBabel-scripting] pybel ring numbering Noel O'Boyle
• 2011/11/10 [OpenBabel-scripting] pybel ring numbering giovannicianchetta
• 2011/10/17 Re: [OpenBabel-scripting] [Open Babel] ANNOUNCE: Open Babel 2.3.1 Release Giovanni Cincilla
• 2011/10/17 [OpenBabel-scripting] ANNOUNCE: Open Babel 2.3.1 Release Geoffrey Hutchison
• 2011/10/07 [OpenBabel-scripting] Open Babel Paper Published in J Cheminf Geoffrey Hutchison
• 2011/09/22 Re: [OpenBabel-scripting] Question about OBFIT and SMART pattern Geoffrey Hutchison
• 2011/09/22 [OpenBabel-scripting] Question about OBFIT and SMART pattern Ledius
• 2011/09/14 Re: [OpenBabel-scripting] "pdb" not a recognised OpenBabel format (error) Daniel Sindhikara
• 2011/09/14 Re: [OpenBabel-scripting] OBConversion of mol object without input format Noel O'Boyle
• 2011/09/12 [OpenBabel-scripting] OBConversion of mol object without input format vulcan[omni]
• 2011/09/07 Re: [OpenBabel-scripting] "pdb" not a recognised OpenBabel format (error) Geoff Hutchison
• 2011/09/06 Re: [OpenBabel-scripting] "pdb" not a recognised OpenBabel format (error) Daniel Sindhikara
• 2011/09/06 Re: [OpenBabel-scripting] "pdb" not a recognised OpenBabel format (error) Noel O'Boyle
• 2011/09/06 Re: [OpenBabel-scripting] "pdb" not a recognised OpenBabel format (error) Daniel Sindhikara
• 2011/09/06 Re: [OpenBabel-scripting] "pdb" not a recognised OpenBabel format (error) Noel O'Boyle
• 2011/09/05 [OpenBabel-scripting] "pdb" not a recognised OpenBabel format (error) Daniel Sindhikara
• 2011/09/05 Re: [OpenBabel-scripting] Fwd: importing pybel Daniel Sindhikara
• 2011/08/24 Re: [OpenBabel-scripting] SMARTS excluding Pascal Muller
• 2011/08/24 Re: [OpenBabel-scripting] SMARTS excluding Jurgens de Bruin
• 2011/08/24 Re: [OpenBabel-scripting] SMARTS excluding Pascal Muller
• 2011/08/24 [OpenBabel-scripting] SMARTS excluding Jurgens de Bruin
• 2011/08/18 [OpenBabel-scripting] extracting SMARTS from SMILES molecule Gonzalo Hernandez
• 2011/08/18 Re: [OpenBabel-scripting] Determine Atoms are in same ring Geoffrey Hutchison
• 2011/08/18 Re: [OpenBabel-scripting] Distance between atoms Jurgens de Bruin
• 2011/08/18 [OpenBabel-scripting] Determine Atoms are in same ring Jurgens de Bruin
• 2011/08/16 Re: [OpenBabel-scripting] Distance between atoms Geoffrey Hutchison
• 2011/08/15 [OpenBabel-scripting] Distance between atoms Jurgens de Bruin
• 2011/08/15 [OpenBabel-scripting] SMARTS Jurgens de Bruin
• 2011/07/31 Re: [OpenBabel-scripting] openbabel python example on Wiki Question Noel O'Boyle
• 2011/07/26 Re: [OpenBabel-scripting] Fwd: importing pybel Noel O'Boyle
• 2011/07/25 Re: [OpenBabel-scripting] Fwd: importing pybel Daniel Sindhikara
• 2011/07/25 Re: [OpenBabel-scripting] Fwd: importing pybel Geoffrey Hutchison
• 2011/07/25 [OpenBabel-scripting] Fwd: importing pybel Daniel Sindhikara
• 2011/07/22 [OpenBabel-scripting] openbabel python example on Wiki Question phani ghanakota
• 2011/07/13 Re: [OpenBabel-scripting] importing pybel Noel O'Boyle
• 2011/07/13 [OpenBabel-scripting] importing pybel Daniel Sindhikara
• 2011/07/07 Re: [OpenBabel-scripting] text representation of SMARTS objects? Andrew Fant
• 2011/07/07 Re: [OpenBabel-scripting] text representation of SMARTS objects? Andrew Fant
• 2011/07/07 Re: [OpenBabel-scripting] text representation of SMARTS objects? Geoffrey Hutchison
• 2011/07/07 [OpenBabel-scripting] text representation of SMARTS objects? Andrew Fant
• 2011/07/05 [OpenBabel-scripting] Bindings compatible with Enthought Python on Windows? Noel O'Boyle
• 2011/07/04 Re: [OpenBabel-scripting] identify multi-fragment molecules in pybel? Noel O'Boyle
• 2011/07/03 [OpenBabel-scripting] identify multi-fragment molecules in pybel? Andrew Fant
• 2011/06/30 Re: [OpenBabel-scripting] Am I setting conversion parameters correctly? Noel O'Boyle
• 2011/06/30 [OpenBabel-scripting] Am I setting conversion parameters correctly? A. Heifets
• 2011/06/24 Re: [OpenBabel-scripting] Get individual atomic LogP values francois
• 2011/06/23 Re: [OpenBabel-scripting] Get individual atomic LogP values Chris Morley
• 2011/06/23 Re: [OpenBabel-scripting] Get individual atomic LogP values francois
• 2011/06/22 Re: [OpenBabel-scripting] Get individual atomic LogP values Chris Morley
• 2011/06/22 [OpenBabel-scripting] Get individual atomic LogP values francois
• 2011/06/16 Re: [OpenBabel-scripting] OBDotNet and VBA MarkEarll
• 2011/06/16 Re: [OpenBabel-scripting] OBDotNet and VBA Noel O'Boyle
• 2011/06/16 [OpenBabel-scripting] OBDotNet and VBA MarkEarll
• 2011/06/08 Re: [OpenBabel-scripting] Add filename to title during conversion Noel O'Boyle
• 2011/06/08 [OpenBabel-scripting] Add filename to title during conversion MarkEarll
• 2011/06/06 [OpenBabel-scripting] Chiral flag lost Noel O'Boyle
• 2011/06/06 Re: [OpenBabel-scripting] Chiral flag lost Noel O'Boyle
• 2011/06/06 Re: [OpenBabel-scripting] Chiral flag lost Geoffrey Hutchison
• 2011/06/06 Re: [OpenBabel-scripting] Chiral flag lost Dave Nunn
• 2011/06/06 Re: [OpenBabel-scripting] Chiral flag lost Geoffrey Hutchison
• 2011/06/06 Re: [OpenBabel-scripting] Chiral flag lost Noel O'Boyle
• 2011/06/05 Re: [OpenBabel-scripting] Chiral flag lost Geoffrey Hutchison
• 2011/06/05 Re: [OpenBabel-scripting] Chiral flag lost Noel O'Boyle
• 2011/06/04 [OpenBabel-scripting] Chiral flag lost dave.nunn
• 2011/05/24 [OpenBabel-scripting] Energy minimization using perl saad khan
• 2011/05/16 Re: [OpenBabel-scripting] Ruby bindings for OBDepict Noel O'Boyle
• 2011/05/16 Re: [OpenBabel-scripting] Ruby bindings for OBDepict Christoph Helma
• 2011/05/15 Re: [OpenBabel-scripting] Ruby bindings for OBDepict Noel O'Boyle
• 2011/05/14 Re: [OpenBabel-scripting] Ruby bindings for OBDepict Noel O'Boyle
• 2011/05/14 Re: [OpenBabel-scripting] Ruby bindings for OBDepict Noel O'Boyle
• 2011/05/11 Re: [OpenBabel-scripting] Unable to open gzipped files on windows from python Adrià Cereto Massagué
• 2011/05/11 [OpenBabel-scripting] Ruby bindings for OBDepict Christoph Helma
• 2011/05/08 Re: [OpenBabel-scripting] doing energy minimization Noel O'Boyle
• 2011/05/08 [OpenBabel-scripting] doing energy minimization saad khan
• 2011/05/07 Re: [OpenBabel-scripting] Unable to open gzipped files on windows from python Chris Morley
• 2011/05/07 Re: [OpenBabel-scripting] level of MNA descriptors Noel O'Boyle
• 2011/05/06 Re: [OpenBabel-scripting] level of MNA descriptors dave.nunn
• 2011/05/05 Re: [OpenBabel-scripting] Unable to open gzipped files on windows from python Adrià Cereto Massagué
• 2011/05/05 Re: [OpenBabel-scripting] Unable to open gzipped files on windows from python Geoffrey Hutchison
• 2011/05/04 [OpenBabel-scripting] Unable to open gzipped files on windows from python Adrià Cereto Massagué
• 2011/04/26 Re: [OpenBabel-scripting] level of MNA descriptors Igor Filippov
• 2011/04/26 Re: [OpenBabel-scripting] level of MNA descriptors Noel O'Boyle
• 2011/04/26 Re: [OpenBabel-scripting] level of MNA descriptors Igor Filippov
• 2011/04/25 Re: [OpenBabel-scripting] level of MNA descriptors Chris Morley
• 2011/04/25 Re: [OpenBabel-scripting] level of MNA descriptors Noel O'Boyle
• 2011/04/25 [OpenBabel-scripting] level of MNA descriptors Igor Filippov
• 2011/04/19 [OpenBabel-scripting] Last chance to apply to attend Open Babel users' workshop Noel O'Boyle
• 2011/03/30 Re: [OpenBabel-scripting] [Open Babel] how to access getAlias() in perl Igor Filippov [Contr]
• 2011/03/30 Re: [OpenBabel-scripting] Duplicate Molecules Marc Campitelli
• 2011/03/30 Re: [OpenBabel-scripting] [Open Babel] how to access getAlias() in perl Igor Filippov [Contr]
• 2011/03/30 Re: [OpenBabel-scripting] [Open Babel] how to access getAlias() in perl Igor Filippov [Contr]
• 2011/03/29 Re: [OpenBabel-scripting] [Open Babel] how to access getAlias() in perl Geoffrey Hutchison
• 2011/03/29 Re: [OpenBabel-scripting] [Open Babel] how to access getAlias() in perl Noel O'Boyle
• 2011/03/29 Re: [OpenBabel-scripting] [Open Babel] how to access getAlias() in perl Geoffrey Hutchison
• 2011/03/29 Re: [OpenBabel-scripting] Duplicate Molecules Noel O'Boyle
• 2011/03/29 [OpenBabel-scripting] Duplicate Molecules Jurgens de Bruin
• 2011/03/24 Re: [OpenBabel-scripting] Problems with openbabel/pybel installation on MacOS X 10.6.6 Geoffrey Hutchison
• 2011/03/24 Re: [OpenBabel-scripting] Problems with openbabel/pybel installation on MacOS X 10.6.6 Noel O'Boyle
• 2011/03/23 Re: [OpenBabel-scripting] Problems with openbabel/pybel installation on MacOS X 10.6.6 Geoffrey Hutchison
• 2011/03/23 Re: [OpenBabel-scripting] Problems with openbabel/pybel installation on MacOS X 10.6.6 Geoffrey Hutchison
• 2011/03/23 [OpenBabel-scripting] Problems with openbabel/pybel installation on MacOS X 10.6.6 Andrew Fant
• 2011/03/10 Re: [OpenBabel-scripting] openbabel for sdf to mol conversion nms_uk
• 2011/03/10 Re: [OpenBabel-scripting] openbabel for sdf to mol conversion Chris Morley
• 2011/03/10 [OpenBabel-scripting] openbabel for sdf to mol conversion nms_uk
• 2011/02/24 Re: [OpenBabel-scripting] openbabel for comparing molfiles Noel O'Boyle
• 2011/02/24 Re: [OpenBabel-scripting] openbabel for comparing molfiles nms_uk
• 2011/02/24 Re: [OpenBabel-scripting] openbabel for comparing molfiles Noel O'Boyle
• 2011/02/24 Re: [OpenBabel-scripting] The type initializer for 'OpenBabel.openbabelcsharpPINVOKE' threw an exception. Noel O'Boyle
• 2011/02/24 Re: [OpenBabel-scripting] The type initializer for 'OpenBabel.openbabelcsharpPINVOKE' threw an exception. redswan
• 2011/02/24 [OpenBabel-scripting] openbabel for comparing molfiles nms_uk
• 2011/02/17 Re: [OpenBabel-scripting] import error Noel O'Boyle
• 2011/02/17 [OpenBabel-scripting] import error Jurgens de Bruin
• 2011/02/16 Re: [OpenBabel-scripting] Smiles to 3D SDF Noel O'Boyle
• 2011/02/16 Re: [OpenBabel-scripting] Smiles to 3D SDF Geoffrey Hutchison
• 2011/02/16 [OpenBabel-scripting] Smiles to 3D SDF Jurgens de Bruin
• 2011/01/25 Re: [OpenBabel-scripting] MOL file as string by parameter and JME kohai.raul
• 2011/01/25 Re: [OpenBabel-scripting] MOL file as string by parameter and JME kohai.raul
• 2011/01/24 Re: [OpenBabel-scripting] Very Strange behaviour OBConversion. Perl Bindings kohai.raul
• 2011/01/24 Re: [OpenBabel-scripting] Very Strange behaviour OBConversion. Perl Bindings Noel O'Boyle
• 2011/01/23 Re: [OpenBabel-scripting] MOL file as string by parameter and JME kohai.raul
• 2011/01/23 [OpenBabel-scripting] MOL file as string by parameter and JME kohai.raul
• 2011/01/23 [OpenBabel-scripting] Very Strange behaviour OBConversion. Perl Bindings kohai.raul
• 2010/12/20 Re: [OpenBabel-scripting] OpenBabel 2.3.0 Installation Noel O'Boyle
• 2010/12/19 [OpenBabel-scripting] OpenBabel 2.3.0 Installation R.L. Marchese-Robinson
• 2010/12/14 Re: [OpenBabel-scripting] InChI and SMILES Ken Smith
• 2010/12/09 Re: [OpenBabel-scripting] InChI and SMILES Ken Smith
• 2010/12/07 Re: [OpenBabel-scripting] InChI and SMILES Chris Morley
• 2010/12/07 Re: [OpenBabel-scripting] InChI and SMILES Noel O'Boyle
• 2010/11/11 Re: [OpenBabel-scripting] OBMol.GetCoordinates Noel O'Boyle
• 2010/11/11 [OpenBabel-scripting] OBMol.GetCoordinates Daniel Álvarez García
• 2010/11/10 Re: [OpenBabel-scripting] Replace an atom Geoffrey Hutchison
• 2010/11/10 Re: [OpenBabel-scripting] Replace an atom Pascal Muller
• 2010/11/10 [OpenBabel-scripting] Replace an atom Pascal Muller
• 2010/11/05 Re: [OpenBabel-scripting] Comparing stereoisomer Noel O'Boyle
• 2010/11/05 [OpenBabel-scripting] Comparing stereoisomer Pascal Muller
• 2010/11/04 Re: [OpenBabel-scripting] installing openbabel python Geoffrey Hutchison
• 2010/11/04 Re: [OpenBabel-scripting] installing openbabel python Swank, Craig
• 2010/11/04 Re: [OpenBabel-scripting] installing openbabel python Noel O'Boyle
• 2010/11/04 Re: [OpenBabel-scripting] installing openbabel python Swank, Craig
• 2010/11/04 Re: [OpenBabel-scripting] installing openbabel python Noel O'Boyle
• 2010/11/04 Re: [OpenBabel-scripting] installing openbabel python Swank, Craig
• 2010/11/03 Re: [OpenBabel-scripting] installing openbabel python Noel O'Boyle

• Earlier messages