openbabel-discuss  

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• 2014/05/08 Re: [Open Babel] substructure search using molecule as query Andrew Dalke
• 2014/05/08 Re: [Open Babel] substructure search using molecule as query Craig James
• 2014/05/08 Re: [Open Babel] substructure search using molecule as query Craig James
• 2014/05/08 Re: [Open Babel] substructure search using molecule as query Andrew Dalke
• 2014/05/08 [Open Babel] substructure search using molecule as query Andrew Dalke
• 2014/05/08 Re: [Open Babel] C++ / segfault / "open file" change? Pascal Muller
• 2014/05/08 Re: [Open Babel] C++ / segfault / "open file" change? Noel O'Boyle
• 2014/05/08 Re: [Open Babel] C++ / segfault / "open file" change? Pascal Muller
• 2014/05/08 Re: [Open Babel] Is it possible to change forcefield when using --gen3d? Fredrik Wallner
• 2014/05/08 [Open Babel] Is it possible to change forcefield when using --gen3d? alchemist
• 2014/05/08 Re: [Open Babel] Output multiple files from OpenBabel in Windows Pascal Muller
• 2014/05/07 Re: [Open Babel] Creating an OBMol by hand in C++ David Hall
• 2014/05/07 [Open Babel] Creating an OBMol by hand in C++ Nicolas Cheron
• 2014/05/07 Re: [Open Babel] Generating a diverse set of conformers Douglas Houston
• 2014/05/07 Re: [Open Babel] Generating a diverse set of conformers Douglas Houston
• 2014/05/07 Re: [Open Babel] Generating a diverse set of conformers Douglas Houston
• 2014/05/07 Re: [Open Babel] Generating a diverse set of conformers Douglas Houston
• 2014/05/07 Re: [Open Babel] Generating a diverse set of conformers Maciek Wójcikowski
• 2014/05/07 Re: [Open Babel] Generating a diverse set of conformers Noel O'Boyle
• 2014/05/07 Re: [Open Babel] Generating a diverse set of conformers Douglas Houston
• 2014/05/07 Re: [Open Babel] Generating a diverse set of conformers Fredrik Wallner
• 2014/05/07 Re: [Open Babel] Generating a diverse set of conformers Douglas Houston
• 2014/05/07 Re: [Open Babel] Generating a diverse set of conformers Fredrik Wallner
• 2014/05/06 Re: [Open Babel] Generating a diverse set of conformers Noel O'Boyle
• 2014/05/06 Re: [Open Babel] Generating a diverse set of conformers Douglas Houston
• 2014/05/06 Re: [Open Babel] Generating a diverse set of conformers Douglas Houston
• 2014/05/06 [Open Babel] Output multiple files from OpenBabel in Windows error404
• 2014/05/01 Re: [Open Babel] Get atom force field types Dimitri Maziuk
• 2014/05/01 Re: [Open Babel] Get atom force field types John Doe
• 2014/05/01 Re: [Open Babel] Get atom force field types Nicolas Cheron
• 2014/05/01 [Open Babel] Get atom force field types John Doe
• 2014/04/29 Re: [Open Babel] Copy molecule (Python) Stefano Forli
• 2014/04/25 [Open Babel] Copy molecule (Python) ntropia
• 2014/04/25 [Open Babel] C++ / segfault / "open file" change? Pascal Muller
• 2014/04/22 [Open Babel] substructure highlighting via ruby wrapper Dominic Lütjohann
• 2014/04/22 Re: [Open Babel] Charges in smarts Noel O'Boyle
• 2014/04/18 Re: [Open Babel] Optimization of geometry with the C++ library Nicolas Cheron
• 2014/04/18 Re: [Open Babel] Optimization of geometry with the C++ library Noel O'Boyle
• 2014/04/18 Re: [Open Babel] How to store fingerprints of mols to make it faster similarity calculation | Python Noel O'Boyle
• 2014/04/17 [Open Babel] Optimization of geometry with the C++ library Nicolas Cheron
• 2014/04/17 Re: [Open Babel] Couting all substructures Nicolas Cheron
• 2014/04/17 Re: [Open Babel] obabel: Converting sdf with multi-line properties Noel O'Boyle
• 2014/04/17 Re: [Open Babel] Couting all substructures Pascal Muller
• 2014/04/16 [Open Babel] Nonintegral charge sum Mezei, Mihaly
• 2014/04/15 Re: [Open Babel] Help to conversion format cif_to_pdb Wellisson Gonçalves
• 2014/04/15 [Open Babel] SMARTS charge descriptor Igor Leontyev
• 2014/04/15 [Open Babel] Spam holdup Geoffrey Hutchison
• 2014/04/15 [Open Babel] Charges in smarts Igor Leontyev
• 2014/04/15 [Open Babel] OPENBABEL-2.3.2 compiles, passes all tests but shows no plugins Hazard, E. Starr
• 2014/04/15 [Open Babel] Issues with structures from "-p Add hydrogens appropriate for this pH" davew
• 2014/04/15 [Open Babel] How to store fingerprints of mols to make it faster similarity calculation | Python 杨弘宾
• 2014/04/15 [Open Babel] Couting all substructures Nicolas Cheron
• 2014/04/15 [Open Babel] How to get PNG support in OpenBabel/Pybel in Centos? Carolina Román-Salgado
• 2014/04/15 [Open Babel] Converting xyz file to a SMILES string in C++ Nicolas Cheron
• 2014/04/15 Re: [Open Babel] Help to conversion format cif_to_pdb Dimitri Maziuk
• 2014/04/15 Re: [Open Babel] Help to conversion format cif_to_pdb Wellisson Gonçalves
• 2014/04/15 Re: [Open Babel] obabel: Converting sdf with multi-line properties Jeff Janes
• 2014/04/15 Re: [Open Babel] Help to conversion format cif_to_pdb Dimitri Maziuk
• 2014/04/15 [Open Babel] Issues with structures from "-p Add hydrogens appropriate for this pH" Dave Wood
• 2014/04/14 Re: [Open Babel] Help to conversion format cif_to_pdb David Hall
• 2014/04/14 [Open Babel] MMFF94 forcefield phenol atom typing Toby Wright
• 2014/04/14 Re: [Open Babel] Help to conversion format cif_to_pdb Wellisson Gonçalves
• 2014/04/13 Re: [Open Babel] Help to conversion format cif_to_pdb Dimitri Maziuk
• 2014/04/12 [Open Babel] Help to conversion format cif_to_pdb Wellisson Gonçalves
• 2014/04/12 Re: [Open Babel] Converting xyz file to a SMILES string in C++ Nicolas Cheron
• 2014/04/12 Re: [Open Babel] How to get PNG support in OpenBabel/Pybel in Centos? Carolina Román Salgado
• 2014/04/12 Re: [Open Babel] Converting xyz file to a SMILES string in C++ Noel O'Boyle
• 2014/04/12 Re: [Open Babel] How to get PNG support in OpenBabel/Pybel in Centos? Noel O'Boyle
• 2014/04/11 Re: [Open Babel] How to get PNG support in OpenBabel/Pybel in Centos? David Hall
• 2014/04/11 Re: [Open Babel] How to get PNG support in OpenBabel/Pybel in Centos? Carolina Román Salgado
• 2014/04/11 [Open Babel] Converting xyz file to a SMILES string in C++ Nicolas Cheron
• 2014/04/11 [Open Babel] Couting all substructures Nicolas Cheron
• 2014/04/11 [Open Babel] Assign UFF atom types to mol2 file John Doe
• 2014/04/08 [Open Babel] overlapping atoms of two molecules prasun kumar
• 2014/04/02 [Open Babel] Problem with the nomenclature of the atoms of the molecule prasun kumar
• 2014/04/02 Re: [Open Babel] How to get PNG support in OpenBabel/Pybel in Centos? Noel O'Boyle
• 2014/04/02 [Open Babel] How to get PNG support in OpenBabel/Pybel in Centos? Carolina Román-Salgado
• 2014/03/31 Re: [Open Babel] Bond order in canonical SMILES Tim Vandermeersch
• 2014/03/31 Re: [Open Babel] Bond order in canonical SMILES Craig James
• 2014/03/31 Re: [Open Babel] Bond order in canonical SMILES Fredrik Wallner
• 2014/03/31 [Open Babel] Bond order in canonical SMILES Lee-Ping Wang
• 2014/03/26 Re: [Open Babel] Make error - Linux 64 bit - GCC 4.6.3 - inchi.dir/all amcates
• 2014/03/26 [Open Babel] Make error - Linux 64 bit - GCC 4.6.3 - inchi.dir/all amcates
• 2014/03/20 Re: [Open Babel] Conformer searching Scott McKechnie
• 2014/03/20 Re: [Open Babel] Conformer searching Pascal Muller
• 2014/03/20 Re: [Open Babel] Conformer searching Scott McKechnie
• 2014/03/20 Re: [Open Babel] Conformer searching Igor Filippov
• 2014/03/20 Re: [Open Babel] Conformer searching Scott McKechnie
• 2014/03/20 Re: [Open Babel] Conformer searching Igor Filippov
• 2014/03/20 [Open Babel] Conformer searching scott_m
• 2014/03/20 Re: [Open Babel] Java API: Can't use OB anymore due to UnsatisfiedLinkError Joos Kiener
• 2014/03/19 Re: [Open Babel] Java API: Can't use OB anymore due to UnsatisfiedLinkError Joos Kiener
• 2014/03/19 [Open Babel] Java API: Can't use OB anymore due to UnsatisfiedLinkError Joos Kiener
• 2014/03/18 Re: [Open Babel] SDF to PDB Craig James
• 2014/03/18 Re: [Open Babel] SDF to PDB Daniel Rodriguez Elvira
• 2014/03/18 Re: [Open Babel] SDF to PDB Craig James
• 2014/03/18 [Open Babel] SDF to PDB Daniel Rodriguez Elvira
• 2014/03/17 Re: [Open Babel] Two smi conversion problems Scott McKechnie
• 2014/03/17 [Open Babel] Question about Conformer Search Torsten Sachse
• 2014/03/15 Re: [Open Babel] openbabel Geoffrey Hutchison
• 2014/03/15 Re: [Open Babel] Hi, about install the poltype and python bindings on ubuntu system Geoffrey Hutchison
• 2014/03/15 [Open Babel] Hi, about install the poltype and python bindings on ubuntu system Peng Wang
• 2014/03/13 Re: [Open Babel] Two smi conversion problems Geoffrey Hutchison
• 2014/03/13 Re: [Open Babel] Two smi conversion problems Scott McKechnie
• 2014/03/12 Re: [Open Babel] Two smi conversion problems Geoffrey Hutchison
• 2014/03/11 [Open Babel] OBDotNet Extension Library Bruce Fenske
• 2014/03/10 [Open Babel] Two smi conversion problems scott_m
• 2014/03/04 [Open Babel] Helium 0.1 release Tim Vandermeersch
• 2014/03/03 Re: [Open Babel] File conversion adds unwanted hydrogens Tim Vandermeersch
• 2014/03/01 [Open Babel] File conversion adds unwanted hydrogens Lee-Ping Wang
• 2014/02/28 Re: [Open Babel] [OpenBabel-Devel] Multimolecule canonical SMILES Lee-Ping Wang
• 2014/02/27 Re: [Open Babel] Open Babel David Hall
• 2014/02/27 [Open Babel] Open Babel Shamal A Mehta
• 2014/02/26 Re: [Open Babel] Filtering by functional groups question liubo nashev
• 2014/02/25 Re: [Open Babel] Filtering by functional groups question Geoffrey Hutchison
• 2014/02/25 [Open Babel] Filtering by functional groups question liubo_nashev
• 2014/02/24 Re: [Open Babel] obgen and other programs Geoffrey Hutchison
• 2014/02/24 Re: [Open Babel] about silk structure.. Geoffrey Hutchison
• 2014/02/24 Re: [Open Babel] IsHetAtom Geoffrey Hutchison
• 2014/02/24 Re: [Open Babel] calculate faradaic efficiency Bengt
• 2014/02/23 Re: [Open Babel] calculate faradaic efficiency Geoffrey Hutchison
• 2014/02/23 [Open Babel] calculate faradaic efficiency Bengt
• 2014/02/22 [Open Babel] about silk structure.. Baki Aksakal
• 2014/02/19 [Open Babel] IsHetAtom David Hall
• 2014/02/18 Re: [Open Babel] [OpenBabel-Devel] Multimolecule canonical SMILES Lee-Ping Wang
• 2014/02/17 Re: [Open Babel] [OpenBabel-Devel] Multimolecule canonical SMILES Tim Vandermeersch
• 2014/02/17 Re: [Open Babel] User defined 'mask' for data import C Anthony Lewis
• 2014/02/17 Re: [Open Babel] [OpenBabel-Devel] Multimolecule canonical SMILES Tim Vandermeersch
• 2014/02/17 Re: [Open Babel] [OpenBabel-Devel] Multimolecule canonical SMILES Geoffrey Hutchison
• 2014/02/17 Re: [Open Babel] fingerprinting Geoffrey Hutchison
• 2014/02/17 Re: [Open Babel] Doubts regarding random rotor search!! Reinis Danne
• 2014/02/17 [Open Babel] fingerprinting Kayleigh Ougham
• 2014/02/17 [Open Babel] Doubts regarding random rotor search!! anna
• 2014/02/16 Re: [Open Babel] Bug Geoffrey Hutchison
• 2014/02/16 [Open Babel] Bug Otto Kohulák
• 2014/02/14 Re: [Open Babel] [OpenBabel-Devel] Multimolecule canonical SMILES Craig James
• 2014/02/14 Re: [Open Babel] Multimolecule canonical SMILES Geoffrey Hutchison
• 2014/02/14 Re: [Open Babel] Openbabel build failing on Mac OS Geoffrey Hutchison
• 2014/02/12 Re: [Open Babel] Indometacin mol2 -> other format = Segmentation fault Fredrik Wallner
• 2014/02/11 [Open Babel] Openbabel build failing on Mac OS 9 S Joshua Swamidass
• 2014/02/10 Re: [Open Babel] User defined 'mask' for data import C Anthony Lewis
• 2014/02/09 Re: [Open Babel] User defined 'mask' for data import Noel O'Boyle
• 2014/02/09 Re: [Open Babel] User defined 'mask' for data import C Anthony Lewis
• 2014/02/08 Re: [Open Babel] User defined 'mask' for data import Noel O'Boyle
• 2014/02/08 [Open Babel] Python .dll ignored when compiling on Mac OS X Maverick Trevor T
• 2014/02/08 Re: [Open Babel] Python .dll ignored when compiling on Mac OS X Maverick Trevor T
• 2014/02/07 [Open Babel] Indometacin mol2 -> other format = Segmentation fault Pascal Muller
• 2014/02/05 Re: [Open Babel] Problem with pybel script starting via PHP on Windows Server 2008 64bit Jacka
• 2014/02/05 Re: [Open Babel] Problem with pybel script starting via PHP on Windows Server 2008 64bit Noel O'Boyle
• 2014/02/05 Re: [Open Babel] Problem with pybel script starting via PHP on Windows Server 2008 64bit Noel O'Boyle
• 2014/02/05 [Open Babel] Problem with pybel script starting via PHP on Windows Server 2008 64bit Jacka
• 2014/02/04 Re: [Open Babel] running Open Babel in parallel / distributed mode Francois Berenger
• 2014/02/04 Re: [Open Babel] running Open Babel in parallel / distributed mode David Hall
• 2014/02/04 [Open Babel] Multimolecule canonical SMILES Lee-Ping Wang
• 2014/02/04 Re: [Open Babel] running Open Babel in parallel / distributed mode Maciek Wójcikowski
• 2014/02/04 Re: [Open Babel] running Open Babel in parallel / distributed mode Francois Berenger
• 2014/02/04 Re: [Open Babel] running Open Babel in parallel / distributed mode Noel O'Boyle
• 2014/02/03 Re: [Open Babel] running Open Babel in parallel / distributed mode Francois Berenger
• 2014/02/03 Re: [Open Babel] running Open Babel in parallel / distributed mode Igor Filippov
• 2014/02/03 Re: [Open Babel] running Open Babel in parallel / distributed mode Maciek Wójcikowski
• 2014/02/03 Re: [Open Babel] make uninstall target David Hall
• 2014/02/03 Re: [Open Babel] make uninstall target Noel O'Boyle
• 2014/02/02 [Open Babel] running Open Babel in parallel / distributed mode Francois Berenger
• 2014/02/02 Re: [Open Babel] Tversky_ref and Tversky_db Geoffrey Hutchison
• 2014/02/02 [Open Babel] make uninstall target Francois Berenger
• 2014/02/02 [Open Babel] pytest_kekule (Failed) Francois Berenger
• 2014/02/02 [Open Babel] Tversky_ref and Tversky_db Francois Berenger
• 2014/01/30 Re: [Open Babel] Are the pqr lines created by Open Babel in fixed format? Francois Berenger
• 2014/01/30 Re: [Open Babel] Are the pqr lines created by Open Babel in fixed format? Geoffrey Hutchison
• 2014/01/30 Re: [Open Babel] Are the pqr lines created by Open Babel in fixed format? Igor Filippov
• 2014/01/30 Re: [Open Babel] Are the pqr lines created by Open Babel in fixed format? Geoffrey Hutchison
• 2014/01/30 Re: [Open Babel] large-scale similarity search Björn Grüning
• 2014/01/30 Re: [Open Babel] large-scale similarity search Noel O'Boyle
• 2014/01/30 [Open Babel] large-scale similarity search Jörg Kurt Wegner
• 2014/01/29 [Open Babel] Are the pqr lines created by Open Babel in fixed format? Francois Berenger
• 2014/01/28 [Open Babel] can i delete solvent by open babel？ unwicky
• 2014/01/26 Re: [Open Babel] OBReaction in ruby bindings Noel O'Boyle
• 2014/01/22 Re: [Open Babel] PyCharm integration Noel O'Boyle
• 2014/01/19 [Open Babel] PyCharm integration Ernest Murray
• 2014/01/17 [Open Babel] OBReaction in ruby bindings Dominic Lütjohann
• 2014/01/15 Re: [Open Babel] missing obabel executable when compiling by sources on HPC Vedat Durmaz
• 2014/01/15 Re: [Open Babel] missing obabel executable when compiling by sources on HPC Maciek Wójcikowski
• 2014/01/15 Re: [Open Babel] missing obabel executable when compiling by sources on HPC Vedat Durmaz
• 2014/01/14 Re: [Open Babel] missing obabel executable when compiling by sources on HPC Dimitri Maziuk
• 2014/01/14 Re: [Open Babel] missing obabel executable when compiling by sources on HPC Vedat Durmaz
• 2014/01/14 Re: [Open Babel] missing obabel executable when compiling by sources on HPC Geoffrey Hutchison
• 2014/01/14 Re: [Open Babel] Converting CIFs to mols using OpenBabel Miguel Quirós Olozábal
• 2014/01/14 Re: [Open Babel] missing obabel executable when compiling by sources on HPC Vedat Durmaz
• 2014/01/13 Re: [Open Babel] Pybel on Python3 + Mavericks Geoffrey Hutchison
• 2014/01/13 Re: [Open Babel] Pybel on Python3 + Mavericks Matt Swain
• 2014/01/13 Re: [Open Babel] Pybel on Python3 + Mavericks Noel O'Boyle
• 2014/01/13 Re: [Open Babel] missing obabel executable when compiling by sources on HPC Noel O'Boyle
• 2014/01/13 [Open Babel] Canonicalize and retain pseudo charges/bonds? Rudesh.AZ
• 2014/01/13 [Open Babel] missing obabel executable when compiling by sources on HPC Vedat Durmaz
• 2014/01/13 Re: [Open Babel] wrong RMSD with symmetry Igor Leontyev
• 2014/01/13 Re: [Open Babel] Pybel on Python3 + Mavericks Matt Swain
• 2014/01/09 Re: [Open Babel] How to use openbabel_java library on linux David Hall
• 2014/01/09 [Open Babel] How to use openbabel_java library on linux 강경태
• 2014/01/09 Re: [Open Babel] wrong RMSD with symmetry Noel O'Boyle
• 2014/01/08 Re: [Open Babel] wrong RMSD with symmetry Noel O'Boyle

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