openbabel-scripting
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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