openbabel-discuss  

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• 2014/10/23 Re: [Open Babel] Error in Pybel.readstring() - smi format not recognized ftorazyne
• 2014/10/23 Re: [Open Babel] Error in Pybel.readstring() - smi format not recognized Pascal Muller
• 2014/10/23 [Open Babel] Error in Pybel.readstring() - smi format not recognized ftorazyne
• 2014/10/21 Re: [Open Babel] MACCS key 44 John May
• 2014/10/21 Re: [Open Babel] MACCS key 44 Craig James
• 2014/10/21 Re: [Open Babel] MACCS key 44 Geoffrey Hutchison
• 2014/10/21 Re: [Open Babel] MACCS key 44 John May
• 2014/10/21 Re: [Open Babel] MACCS key 44 Andrew Dalke
• 2014/10/21 Re: [Open Babel] MACCS key 44 John May
• 2014/10/20 Re: [Open Babel] MACCS key 44 Geoffrey Hutchison
• 2014/10/20 Re: [Open Babel] MACCS key 44 Maciek Wójcikowski
• 2014/10/20 [Open Babel] MACCS key 44 Andrew Dalke
• 2014/10/20 [Open Babel] problem converting mopac output Weis, Patrick (IPC)
• 2014/10/03 [Open Babel] Combine two molecules into one in C#? Manion, Charles
• 2014/10/03 Re: [Open Babel] Unexpected behavior with GetResidue() Stefano Forli
• 2014/10/03 Re: [Open Babel] Unexpected behavior with GetResidue() Noel O'Boyle
• 2014/10/02 [Open Babel] Unexpected behavior with GetResidue() Stefano Forli
• 2014/10/02 Re: [Open Babel] SVG draws unwanted extra hydrogens Lee-Ping Wang
• 2014/10/01 Re: [Open Babel] [openbabel:bugs] #710 Gasteiger partial charges and the -p option Douglas Houston
• 2014/10/01 Re: [Open Babel] SVG draws unwanted extra hydrogens Mathias Laurin
• 2014/10/01 Re: [Open Babel] isomorphism Noel O'Boyle
• 2014/09/28 [Open Babel] Occasional incorrect 2D depiction from 3D structure Lee-Ping Wang
• 2014/09/26 [Open Babel] isomorphism James Patten
• 2014/09/26 [Open Babel] OB segfault Dimitri Maziuk
• 2014/09/26 Re: [Open Babel] SVG draws unwanted extra hydrogens Lee-Ping Wang
• 2014/09/26 Re: [Open Babel] SVG draws unwanted extra hydrogens Pascal Muller
• 2014/09/26 Re: [Open Babel] SVG draws unwanted extra hydrogens Noel O'Boyle
• 2014/09/26 Re: [Open Babel] SVG draws unwanted extra hydrogens David Hall
• 2014/09/25 Re: [Open Babel] SVG draws unwanted extra hydrogens Lee-Ping Wang
• 2014/09/25 [Open Babel] SVG draws unwanted extra hydrogens Lee-Ping Wang
• 2014/09/25 [Open Babel] OB segfault Dimitri Maziuk
• 2014/09/18 Re: [Open Babel] Problems with babel Geoffrey Hutchison
• 2014/09/18 [Open Babel] Problems with babel derudan areyahu
• 2014/09/16 [Open Babel] kasper.tho...@gmail.com has indicated you're a friend. Accept? kasper . thofte
• 2014/09/16 [Open Babel] openbabel + java : mol files & svg output problems Todd Anderson
• 2014/09/06 Re: [Open Babel] Smiles to 2D Pascal Muller
• 2014/09/05 [Open Babel] Smiles to 2D Ceyda Öksel
• 2014/09/03 Re: [Open Babel] (no subject) Geoffrey Hutchison
• 2014/09/03 [Open Babel] (no subject) Noushin hadadi
• 2014/08/30 Re: [Open Babel] Applying reactions in obabel Stefano Forli
• 2014/08/30 Re: [Open Babel] Applying reactions in obabel Geoffrey Hutchison
• 2014/08/27 [Open Babel] PDB alternate locations Stefano Forli
• 2014/08/25 Re: [Open Babel] error on installation Geoffrey Hutchison
• 2014/08/24 [Open Babel] error on installation David Rose
• 2014/08/21 [Open Babel] Applying reactions in obabel Jeff Janes
• 2014/08/04 [Open Babel] failing to convert from pubchem format to mol2 asaf salamov
• 2014/07/30 Re: [Open Babel] OpenBabel and C++11 Itay Zandbank
• 2014/07/30 Re: [Open Babel] OpenBabel and C++11 Itay Zandbank
• 2014/07/30 Re: [Open Babel] Using RXN with OBReaction and OBChemTsfm (Python) Noel O'Boyle
• 2014/07/29 Re: [Open Babel] Using RXN with OBReaction and OBChemTsfm (Python) Stefano Forli
• 2014/07/29 Re: [Open Babel] mol2 writer adds residue number to residue name Dimitri Maziuk
• 2014/07/29 Re: [Open Babel] Conversion of SMILES to SMARTS String Wallace Chan
• 2014/07/29 Re: [Open Babel] mol2 writer adds residue number to residue name Geoffrey Hutchison
• 2014/07/29 Re: [Open Babel] Using RXN with OBReaction and OBChemTsfm (Python) Noel O'Boyle
• 2014/07/28 [Open Babel] Using RXN with OBReaction and OBChemTsfm (Python) Stefano Forli
• 2014/07/28 Re: [Open Babel] chirality and SMARTS pattern matching Stefano Forli
• 2014/07/27 Re: [Open Babel] OpenBabel and C++11 Matthew Swain
• 2014/07/27 [Open Babel] OpenBabel and C++11 Itay Zandbank
• 2014/07/26 Re: [Open Babel] Conversion of SMILES to SMARTS String Chris Morley
• 2014/07/25 [Open Babel] problem with mol.make3D() regarding indexing and getting atomic mass Varun Krishnamurthy
• 2014/07/24 Re: [Open Babel] Conversion of SMILES to SMARTS String Wallace Chan
• 2014/07/23 Re: [Open Babel] mol2 writer adds residue number to residue name Hannes Loeffler
• 2014/07/22 Re: [Open Babel] Conversion of SMILES to SMARTS String Tim Vandermeersch
• 2014/07/22 Re: [Open Babel] Conversion of SMILES to SMARTS String Wallace Chan
• 2014/07/22 Re: [Open Babel] Conversion of SMILES to SMARTS String Geoffrey Hutchison
• 2014/07/22 [Open Babel] Conversion of SMILES to SMARTS String Wallace Chan
• 2014/07/22 Re: [Open Babel] Add comments to output file Jim Parker
• 2014/07/20 Re: [Open Babel] Add comments to output file Geoffrey Hutchison
• 2014/07/20 [Open Babel] Add comments to output file Jim Parker
• 2014/07/20 Re: [Open Babel] Get Atom name information from OBMol class using python bindings Dmitri Maziuk
• 2014/07/20 Re: [Open Babel] Get Atom name information from OBMol class using python bindings Jim Parker
• 2014/07/18 Re: [Open Babel] Get Atom name information from OBMol class using python bindings Dmitri Maziuk
• 2014/07/18 Re: [Open Babel] POSCAR to .gjf conversion error Cameron Bodenschatz
• 2014/07/17 Re: [Open Babel] Forcefields in Static Executable navjas73
• 2014/07/17 Re: [Open Babel] Get Atom name information from OBMol class using python bindings Stefano Forli
• 2014/07/17 [Open Babel] Get Atom name information from OBMol class using python bindings Jim Parker
• 2014/07/17 Re: [Open Babel] Forcefields in Static Executable Geoffrey Hutchison
• 2014/07/15 Re: [Open Babel] Fwd: C++ / segfault / "open file" change? Paolo Tosco
• 2014/07/15 Re: [Open Babel] Fwd: C++ / segfault / "open file" change? Martin Kroeker
• 2014/07/14 Re: [Open Babel] POSCAR to .gjf conversion error Noel O'Boyle
• 2014/07/14 [Open Babel] mol2 writer adds residue number to residue name Hannes Loeffler
• 2014/07/10 [Open Babel] Forcefields in Static Executable Naveen Jasty
• 2014/07/10 Re: [Open Babel] How to assign numbers to H atoms name when converting PDB to MOL2 file? Ooker
• 2014/07/10 [Open Babel] POSCAR to .gjf conversion error Cameron Bodenschatz
• 2014/07/10 Re: [Open Babel] Custom a new element/atom linw1
• 2014/07/09 Re: [Open Babel] chirality and SMARTS pattern matching David Hall
• 2014/07/09 Re: [Open Babel] chirality and SMARTS pattern matching David Hall
• 2014/07/09 Re: [Open Babel] chirality and SMARTS pattern matching Geoffrey Hutchison
• 2014/07/09 Re: [Open Babel] chirality and SMARTS pattern matching Stefano Forli
• 2014/07/09 Re: [Open Babel] chirality and SMARTS pattern matching Noel O'Boyle
• 2014/07/08 Re: [Open Babel] chirality and SMARTS pattern matching Craig James
• 2014/07/08 [Open Babel] chirality and SMARTS pattern matching Stefano Forli
• 2014/07/04 Re: [Open Babel] Fwd: C++ / segfault / "open file" change? Paolo Tosco
• 2014/07/04 Re: [Open Babel] How to assign numbers to H atoms name when converting PDB to MOL2 file? prasun kumar
• 2014/07/04 Re: [Open Babel] Fwd: C++ / segfault / "open file" change? David Hall
• 2014/07/04 Re: [Open Babel] How to assign numbers to H atoms name when converting PDB to MOL2 file? Ooker
• 2014/07/04 Re: [Open Babel] Fwd: C++ / segfault / "open file" change? Paolo Tosco
• 2014/07/04 [Open Babel] Fwd: C++ / segfault / "open file" change? Pascal Muller
• 2014/07/04 [Open Babel] Bug? / segfault with mol2 5-membered cycle (mol2format.cpp) Pascal Muller
• 2014/07/04 Re: [Open Babel] How to assign numbers to H atoms name when converting PDB to MOL2 file? Pascal Muller
• 2014/07/03 Re: [Open Babel] How to assign numbers to H atoms name when converting PDB to MOL2 file? Ooker
• 2014/07/03 Re: [Open Babel] How to assign numbers to H atoms name when converting PDB to MOL2 file? Pascal Muller
• 2014/07/03 Re: [Open Babel] How to assign numbers to H atoms name when converting PDB to MOL2 file? Pascal Muller
• 2014/07/03 Re: [Open Babel] How to assign numbers to H atoms name when converting PDB to MOL2 file? Ooker
• 2014/07/03 Re: [Open Babel] How to assign numbers to H atoms name when converting PDB to MOL2 file? Pascal Muller
• 2014/07/03 [Open Babel] How to assign numbers to H atoms name when converting PDB to MOL2 file? Ooker
• 2014/07/03 Re: [Open Babel] Custom a new element/atom Pascal Muller
• 2014/07/02 [Open Babel] Custom a new element/atom linw1
• 2014/07/02 [Open Babel] Cheap gucci mens shoes for wholesale hurry to buy on my store. ousoorbak
• 2014/07/01 [Open Babel] 2014 replicas louis vuitton shoes best buy from my store reviews ousoorbak
• 2014/07/01 Re: [Open Babel] Helium 0.2.0 Release Tim Vandermeersch
• 2014/07/01 Re: [Open Babel] Helium 0.2.0 Release David van der Spoel
• 2014/07/01 [Open Babel] Helium 0.2.0 Release Tim Vandermeersch
• 2014/06/30 Re: [Open Babel] Which data format is best for getting adjacency matrix? Geoffrey Hutchison
• 2014/06/30 Re: [Open Babel] Getting Compile time Error For Android Installation Geoffrey Hutchison
• 2014/06/30 Re: [Open Babel] Getting Compile time Error For Android Installation Amit Pal
• 2014/06/29 Re: [Open Babel] -bash: /usr/local/bin/babel: No such file or directory Geoffrey Hutchison
• 2014/06/29 Re: [Open Babel] Getting Compile time Error For Android Installation Geoffrey Hutchison
• 2014/06/29 [Open Babel] Getting Compile time Error For Android Installation Amit Pal
• 2014/06/29 [Open Babel] -bash: /usr/local/bin/babel: No such file or directory Holly
• 2014/06/25 [Open Babel] Which data format is best for getting adjacency matrix? Eva Nuenno
• 2014/06/23 Re: [Open Babel] Invert tetrahedral chirality in Python Stefano Forli
• 2014/06/18 Re: [Open Babel] Invert tetrahedral chirality in Python Fredrik Wallner
• 2014/06/17 [Open Babel] Invert tetrahedral chirality in Python Stefano Forli
• 2014/06/16 [Open Babel] Build with MCVC 2013 - 86 errors when building release Joos Kiener
• 2014/06/12 Re: [Open Babel] No substructure session in mol2 output Ooker
• 2014/06/12 Re: [Open Babel] No substructure session in mol2 output Pascal Muller
• 2014/06/11 Re: [Open Babel] Atom mapping for Reaction SMILES Dave Wood
• 2014/06/11 Re: [Open Babel] Atom mapping for Reaction SMILES Noel O'Boyle
• 2014/06/10 [Open Babel] No substructure session in mol2 output Ooker
• 2014/06/10 [Open Babel] Atom mapping for Reaction SMILES Rudesh.AZ
• 2014/06/06 Re: [Open Babel] Broken svg #1 Geoffrey Hutchison
• 2014/06/06 Re: [Open Babel] Convert double bond type Geoffrey Hutchison
• 2014/06/06 Re: [Open Babel] Broken svg #1 Geoffrey Hutchison
• 2014/06/06 Re: [Open Babel] Read pdb files in C++ Nicolas Cheron
• 2014/06/06 Re: [Open Babel] Read pdb files in C++ Pascal Muller
• 2014/06/05 [Open Babel] Read pdb files in C++ Nicolas Cheron
• 2014/06/04 [Open Babel] Convert double bond type Joos Kiener
• 2014/06/03 Re: [Open Babel] trying to implement chemical structure matching Chris Morley
• 2014/06/03 Re: [Open Babel] Wrong alignment of two molecules after SMARTS manipulation Giulio Pepe
• 2014/06/03 Re: [Open Babel] Wrong alignment of two molecules after SMARTS manipulation Noel O'Boyle
• 2014/06/03 Re: [Open Babel] Wrong alignment of two molecules after SMARTS manipulation Giulio Pepe
• 2014/06/02 Re: [Open Babel] trying to implement chemical structure matching Geoffrey Hutchison
• 2014/05/31 [Open Babel] trying to implement chemical structure matching ANKIT RUNGTA
• 2014/05/30 Re: [Open Babel] Wrong alignment of two molecules after SMARTS manipulation Noel O'Boyle
• 2014/05/27 Re: [Open Babel] Building with Perl Jeff Janes
• 2014/05/27 Re: [Open Babel] Building with Perl Geoffrey Hutchison
• 2014/05/27 Re: [Open Babel] Building with Perl Craig James
• 2014/05/26 [Open Babel] Building with Perl Jeff Janes
• 2014/05/24 [Open Babel] Wrong alignment of two molecules after SMARTS manipulation Giulio Pepe
• 2014/05/21 Re: [Open Babel] SF spam filter? Dimitri Maziuk
• 2014/05/21 [Open Babel] borked svg #2 Dimitri Maziuk
• 2014/05/21 [Open Babel] Broken svg #1 Dimitri Maziuk
• 2014/05/21 Re: [Open Babel] SF spam filter? Noel O'Boyle
• 2014/05/21 [Open Babel] SF spam filter? Dimitri Maziuk
• 2014/05/21 Re: [Open Babel] MMFF94 forcefield phenol atom typing Toby Wright
• 2014/05/20 Re: [Open Babel] openbabel wiki Geoffrey Hutchison
• 2014/05/20 [Open Babel] openbabel wiki Jeff Janes
• 2014/05/20 Re: [Open Babel] Substructure searching Jacob Durrant
• 2014/05/19 Re: [Open Babel] Question about Conformer Search Geoffrey Hutchison
• 2014/05/19 Re: [Open Babel] MMFF94 forcefield phenol atom typing Geoffrey Hutchison
• 2014/05/19 Re: [Open Babel] Couting all substructures Geoffrey Hutchison
• 2014/05/19 Re: [Open Babel] Conversion to SVG Geoffrey Hutchison
• 2014/05/19 Re: [Open Babel] Is it possible to change forcefield when using --gen3d? Geoffrey Hutchison
• 2014/05/19 Re: [Open Babel] addFragment Geoffrey Hutchison
• 2014/05/19 Re: [Open Babel] Error with inchi dependents Geoffrey Hutchison
• 2014/05/19 Re: [Open Babel] MACCS fingerprint Geoffrey Hutchison
• 2014/05/19 [Open Babel] MACCS fingerprint Pedro Reis
• 2014/05/19 [Open Babel] Error with inchi dependents Zack Terranova
• 2014/05/19 [Open Babel] how to set smiles write options programmatically hannes2horns
• 2014/05/19 [Open Babel] First official release of ACPC, a ligand-based virtual screening open source tool Francois Berenger
• 2014/05/19 [Open Babel] addFragment Derick Weis
• 2014/05/19 Re: [Open Babel] Is it possible to change forcefield when using --gen3d? mlardy
• 2014/05/19 Re: [Open Babel] Is it possible to change forcefield when using --gen3d? mlardy
• 2014/05/16 Re: [Open Babel] The SMILES of Hip (protonated Histine) is wrong ? Pascal Muller
• 2014/05/15 Re: [Open Babel] Substructure searching Fredrik Wallner
• 2014/05/15 [Open Babel] energy minimization output Haripriya M
• 2014/05/15 Re: [Open Babel] Substructure searching Francois Berenger
• 2014/05/15 [Open Babel] Substructure searching Jacob Durrant
• 2014/05/15 Re: [Open Babel] The SMILES of Hip (protonated Histine) is wrong ? Jiaguo
• 2014/05/15 Re: [Open Babel] The SMILES of Hip (protonated Histine) is wrong ? Jiaguo
• 2014/05/15 Re: [Open Babel] The SMILES of Hip (protonated Histine) is wrong ? Pascal Muller
• 2014/05/15 Re: [Open Babel] The SMILES of Hip (protonated Histine) is wrong ? Jiaguo
• 2014/05/15 Re: [Open Babel] The SMILES of Hip (protonated Histine) is wrong ? Pascal Muller
• 2014/05/15 Re: [Open Babel] The SMILES of Hip (protonated Histine) is wrong ? Fredrik Wallner
• 2014/05/14 [Open Babel] The SMILES of Hip (protonated Histine) is wrong ? Jiaguo
• 2014/05/13 Re: [Open Babel] Generating a diverse set of conformers Fredrik Wallner
• 2014/05/13 Re: [Open Babel] Generating a diverse set of conformers Maciek Wójcikowski
• 2014/05/13 Re: [Open Babel] Generating a diverse set of conformers Maciek Wójcikowski
• 2014/05/13 Re: [Open Babel] Generating a diverse set of conformers Douglas Houston
• 2014/05/12 Re: [Open Babel] Generating a diverse set of conformers Douglas Houston
• 2014/05/12 Re: [Open Babel] Generating a diverse set of conformers Douglas Houston
• 2014/05/12 Re: [Open Babel] Generating a diverse set of conformers Douglas Houston
• 2014/05/09 Re: [Open Babel] Creating an OBMol by hand in C++ Nicolas Cheron
• 2014/05/09 Re: [Open Babel] Is it possible to change forcefield when using --gen3d? alchemist
• 2014/05/09 Re: [Open Babel] Generating a diverse set of conformers (Douglas Houston) Noel O'Boyle
• 2014/05/09 Re: [Open Babel] Generating a diverse set of conformers (Douglas Houston) Chris Swain
• 2014/05/09 Re: [Open Babel] Generating a diverse set of conformers Fredrik Wallner
• 2014/05/09 Re: [Open Babel] Generating a diverse set of conformers Douglas Houston
• 2014/05/08 [Open Babel] Conversion to SVG Chris Swain

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