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