openbabel-discuss

Messages by Date

2019/05/16 Re: [Open Babel] making wedge & hashed bonds Jean-françois Berrien
2019/05/15 Re: [Open Babel] making wedge & hashed bonds Geoffrey Hutchison
2019/05/15 [Open Babel] help installing pybel שני לוי
2019/05/15 [Open Babel] making wedge & hashed bonds labovedilla
2019/05/14 Re: [Open Babel] calculate chemical descriptors from published paper Spencer Trinh
2019/05/14 Re: [Open Babel] calculate chemical descriptors from published paper Andrew Dalke
2019/05/14 Re: [Open Babel] calculate chemical descriptors from published paper Stefano Forli
2019/05/14 Re: [Open Babel] calculate chemical descriptors from published paper Noel O'Boyle
2019/05/13 Re: [Open Babel] calculate chemical descriptors from published paper Spencer Trinh
2019/05/13 Re: [Open Babel] calculate chemical descriptors from published paper Noel O'Boyle
2019/05/12 [Open Babel] calculate chemical descriptors from published paper Spencer Trinh
2019/05/03 Re: [Open Babel] Extract properties of mol2 molecules, along with properties ? Noel O'Boyle
2019/05/02 [Open Babel] Extract properties of mol2 molecules, along with properties ? ajay4pal
2019/04/27 Re: [Open Babel] How to combine two OBMol objects in python? Noel O'Boyle
2019/04/27 [Open Babel] Information on breaking API changes in forthcoming 3.0 release Noel O'Boyle
2019/04/26 [Open Babel] How to use the GetNextFragment() function in the OBMol class (Python) Lux QC
2019/04/26 [Open Babel] How to combine two OBMol objects in python? Lux QC
2019/04/26 [Open Babel] How to use the GetNextFragment() function in the OBMol class (Python) Lux QC
2019/04/22 Re: [Open Babel] protonation using Python Noel O'Boyle
2019/04/20 Re: [Open Babel] ImportError: cannot import name 'OBElementTable' from 'openbabel' (unknown location) Noel O'Boyle
2019/04/20 [Open Babel] ImportError: cannot import name 'OBElementTable' from 'openbabel' (unknown location) Thomas Evangelidis
2019/04/18 Re: [Open Babel] Pybel error Geoffrey Hutchison
2019/04/18 Re: [Open Babel] protonation using Python Stefano Forli
2019/04/18 [Open Babel] PDBQT format convert problem 严鑫
2019/04/18 [Open Babel] Pybel error Quang Le
2019/04/17 Re: [Open Babel] protonation using Python Tim Dudgeon
2019/04/16 Re: [Open Babel] Binary fingerprints? John Mayfield
2019/04/15 Re: [Open Babel] Binary fingerprints? Andrew Dalke
2019/04/15 Re: [Open Babel] Openbabel issue Craig James
2019/04/15 Re: [Open Babel] Binary fingerprints? Jeff Janes
2019/04/15 Re: [Open Babel] Binary fingerprints? Andrew Dalke
2019/04/15 Re: [Open Babel] Binary fingerprints? Jeff Janes
2019/04/15 Re: [Open Babel] protonation using Python Noel O'Boyle
2019/04/14 [Open Babel] problem with --gen3D alfredoq
2019/04/14 [Open Babel] Openbabel issue Aljawharah A. Alqathama
2019/04/11 Re: [Open Babel] Compression using Python API Geoffrey Hutchison
2019/04/11 [Open Babel] Segmentation fault when writing as gzipped Tim Dudgeon
2019/04/11 [Open Babel] protonation using Python Tim Dudgeon
2019/04/11 Re: [Open Babel] Compression using Python API Tim Dudgeon
2019/04/11 [Open Babel] Compression using Python API Tim Dudgeon
2019/04/10 [Open Babel] Binary fingerprints? Amber Alley
2019/04/06 Re: [Open Babel] Python Docker image Dimitri Maziuk via OpenBabel-discuss
2019/04/06 Re: [Open Babel] Python Docker image Dimitri Maziuk via OpenBabel-discuss
2019/04/06 Re: [Open Babel] Open babel selfstarts Geoffrey Hutchison
2019/04/06 Re: [Open Babel] Open babel selfstarts Chris Swain via OpenBabel-discuss
2019/04/06 Re: [Open Babel] Python Docker image moritz . beber
2019/04/05 Re: [Open Babel] Open babel selfstarts Geoffrey Hutchison
2019/04/05 [Open Babel] question on babel Dmitry Tsyganov
2019/04/05 [Open Babel] Open babel selfstarts anrozina via OpenBabel-discuss
2019/04/02 Re: [Open Babel] Python Docker image Dimitri Maziuk via OpenBabel-discuss
2019/04/02 Re: [Open Babel] Python Docker image Dimitri Maziuk via OpenBabel-discuss
2019/04/02 [Open Babel] Python Docker image moritz . beber
2019/03/31 Re: [Open Babel] questions about new install on Windows 10 Geoffrey Hutchison
2019/03/31 Re: [Open Babel] questions about new install on Windows 10 Tayeb Kakeshpour
2019/03/31 [Open Babel] questions about new install on Windows 10 Steven Wathen
2019/03/31 [Open Babel] (no subject) 张普
2019/03/11 Re: [Open Babel] Contributed code for new file format Paul Becherer
2019/03/11 [Open Babel] How to change default tool tip of svg rendered image Spencer Trinh
2019/03/07 Re: [Open Babel] information loss while using Open Babel Geoffrey Hutchison
2019/03/07 Re: [Open Babel] Disabling additional molecule generation in Obabel Geoffrey Hutchison
2019/03/07 Re: [Open Babel] Contributed code for new file format Geoffrey Hutchison
2019/03/07 Re: [Open Babel] Contributed code for new file format Paul Becherer
2019/03/02 Re: [Open Babel] Contributed code for new file format Geoffrey Hutchison
2019/03/01 Re: [Open Babel] Contributed code for new file format Paul Becherer
2019/02/26 [Open Babel] information loss while using Open Babel Shachar Barkai
2019/02/25 Re: [Open Babel] Contributed code for new file format Paul Becherer
2019/02/22 Re: [Open Babel] Contributed code for new file format Chris Swain via OpenBabel-discuss
2019/02/21 Re: [Open Babel] Contributed code for new file format Geoffrey Hutchison
2019/02/21 Re: [Open Babel] Contributed code for new file format Noel O'Boyle
2019/02/20 [Open Babel] Contributed code for new file format Paul Becherer
2019/02/14 Re: [Open Babel] ImportError: DLL load failed Noel O'Boyle
2019/02/14 Re: [Open Babel] Problem with ring detection Noel O'Boyle
2019/02/10 Re: [Open Babel] ImportError: DLL load failed Matthew Bliss
2019/02/10 Re: [Open Babel] ImportError: DLL load failed Noel O'Boyle
2019/02/07 Re: [Open Babel] ImportError: DLL load failed Tayeb Kakeshpour
2019/02/07 [Open Babel] ImportError: DLL load failed Matthew Bliss
2019/01/31 Re: [Open Babel] SDF file - meta data ignored on conversion Craig James
2019/01/31 Re: [Open Babel] SDF file - meta data ignored on conversion Geoffrey Hutchison
2019/01/31 Re: [Open Babel] Some questons Igor Filippov
2019/01/31 Re: [Open Babel] Some questons Dimitri Maziuk via OpenBabel-discuss
2019/01/31 [Open Babel] SDF file - meta data ignored on conversion gehtalles
2019/01/31 Re: [Open Babel] Some questons Geoffrey Hutchison
2019/01/31 Re: [Open Babel] Some questons Scalfani, Vincent
2019/01/31 [Open Babel] Some questons Remming, Robin
2019/01/31 [Open Babel] Set UnitCell of molecule in Python Henrique Musseli Cezar
2019/01/28 Re: [Open Babel] install openbabel on pythonanywhere server Noel O'Boyle
2019/01/27 [Open Babel] install openbabel on pythonanywhere server Spencer Trinh
2019/01/27 [Open Babel] Problem with ring detection Tang, Dai
2019/01/15 Re: [Open Babel] initial OBConversion output index and format plugin initialization Andrew Dalke
2019/01/14 [Open Babel] initial OBConversion output index and format plugin initialization Andrew Dalke
2019/01/11 Re: [Open Babel] Python 2.7.15 cannot find Open Babel 2.4.1 Noel O'Boyle
2019/01/10 Re: [Open Babel] Python 2.7.15 cannot find Open Babel 2.4.1 Tayeb Kakeshpour
2019/01/10 [Open Babel] Python 2.7.15 cannot find Open Babel 2.4.1 Ruben Kuiper
2019/01/10 Re: [Open Babel] Open Babel installation for PyMOL Optimize Geoffrey Hutchison
2019/01/10 [Open Babel] Open Babel installation for PyMOL Optimize Ross Munce
2019/01/10 Re: [Open Babel] changes to fingerprint generation, and FPS output Noel O'Boyle
2019/01/09 Re: [Open Babel] changes to fingerprint generation, and FPS output Andrew Dalke
2019/01/09 Re: [Open Babel] changes to fingerprint generation, and FPS output Noel O'Boyle
2019/01/08 Re: [Open Babel] changes to fingerprint generation, and FPS output Andrew Dalke
2019/01/08 Re: [Open Babel] NxN Tanimoto similarity calculations/searches Noel O'Boyle
2019/01/07 Re: [Open Babel] generate image dynamically Dimitri Maziuk via OpenBabel-discuss
2019/01/07 Re: [Open Babel] generate image dynamically Dmitri Maziuk via OpenBabel-discuss
2019/01/07 Re: [Open Babel] changes to fingerprint generation, and FPS output Noel O'Boyle
2019/01/07 [Open Babel] NxN Tanimoto similarity calculations/searches John Hutchinson
2019/01/07 Re: [Open Babel] changes to fingerprint generation, and FPS output Noel O'Boyle
2019/01/07 [Open Babel] changes to fingerprint generation, and FPS output Andrew Dalke
2019/01/06 Re: [Open Babel] generate image dynamically Christina Frances Sandall
2019/01/02 Re: [Open Babel] be removed from the list Hendrik Vennekate
2018/12/28 Re: [Open Babel] BUG? (Re: generate image dynamically) Dimitri Maziuk via OpenBabel-discuss
2018/12/28 Re: [Open Babel] BUG? (Re: generate image dynamically) Spencer Trinh
2018/12/28 Re: [Open Babel] BUG? (Re: generate image dynamically) Dimitri Maziuk via OpenBabel-discuss
2018/12/28 Re: [Open Babel] BUG? (Re: generate image dynamically) Spencer Trinh
2018/12/27 Re: [Open Babel] BUG? (Re: generate image dynamically) Dmitri Maziuk via OpenBabel-discuss
2018/12/27 Re: [Open Babel] BUG? (Re: generate image dynamically) Spencer Trinh
2018/12/26 Re: [Open Babel] BUG? (Re: generate image dynamically) Spencer Trinh
2018/12/26 Re: [Open Babel] BUG? (Re: generate image dynamically) Dimitri Maziuk via OpenBabel-discuss
2018/12/26 Re: [Open Babel] BUG? (Re: generate image dynamically) Dimitri Maziuk via OpenBabel-discuss
2018/12/26 Re: [Open Babel] BUG? (Re: generate image dynamically) Fredrik Wallner
2018/12/26 [Open Babel] BUG? (Re: generate image dynamically) Dimitri Maziuk via OpenBabel-discuss
2018/12/26 Re: [Open Babel] generate image dynamically Dimitri Maziuk via OpenBabel-discuss
2018/12/26 Re: [Open Babel] generate image dynamically Dimitri Maziuk via OpenBabel-discuss
2018/12/26 Re: [Open Babel] Help using Pybel in Microsoft Visual Studio and from within batch file Geoffrey Hutchison
2018/12/23 Re: [Open Babel] be removed from the list Noel O'Boyle
2018/12/23 Re: [Open Babel] generate image dynamically Dmitri Maziuk via OpenBabel-discuss
2018/12/23 [Open Babel] be removed from the list Yu Guo
2018/12/22 [Open Babel] Help using Pybel in Microsoft Visual Studio and from within batch file amprimiriam
2018/12/22 Re: [Open Babel] generate image dynamically Noel O'Boyle
2018/12/22 [Open Babel] generate image dynamically Spencer Trinh
2018/12/21 Re: [Open Babel] Open Babel installation on Mac Chris Swain via OpenBabel-discuss
2018/12/21 Re: [Open Babel] Open Babel installation on Mac Noel O'Boyle
2018/12/21 Re: [Open Babel] atom mapped RXN file to PNG Noel O'Boyle
2018/12/21 Re: [Open Babel] Weighted rotor search in parallel Noel O'Boyle
2018/12/21 [Open Babel] Open Babel installation on Mac Zabdiel Alvarado Martinez
2018/12/21 [Open Babel] atom mapped RXN file to PNG gpreciat
2018/12/15 [Open Babel] please remove me from mailing list rekha kandula
2018/12/14 [Open Babel] print out UFF/DREIDING gradients on Atoms Yury Minenkov
2018/12/12 [Open Babel] Weighted rotor search in parallel Michele Galasso
2018/12/10 Re: [Open Babel] << ECFP4 in OpenBabel >> Francois Berenger
2018/12/07 Re: [Open Babel] << ECFP4 in OpenBabel >> Noel O'Boyle
2018/12/07 Re: [Open Babel] << ECFP4 in OpenBabel >> Noel O'Boyle
2018/12/07 Re: [Open Babel] << ECFP4 in OpenBabel >> I. Camps
2018/12/06 Re: [Open Babel] << ECFP4 in OpenBabel >> Geoffrey Hutchison
2018/12/06 Re: [Open Babel] << ECFP4 in OpenBabel >> Francois Berenger
2018/12/06 [Open Babel] << ECFP4 in OpenBabel >> I. Camps
2018/12/04 Re: [Open Babel] how to transform the cif format of the nonstandard amino acid to pdb format Geoffrey Hutchison
2018/12/04 [Open Babel] how to transform the cif format of the nonstandard amino acid to pdb format gy
2018/12/03 Re: [Open Babel] abstracting xyz help Geoffrey Hutchison
2018/12/03 [Open Babel] abstracting xyz help Yu Guo
2018/11/26 Re: [Open Babel] Aromaticity perception/parsing Stefano Forli
2018/11/24 Re: [Open Babel] Math multiplication symbol in SMARTs Geoffrey Hutchison
2018/11/24 Re: [Open Babel] Math multiplication symbol in SMARTs Noel O'Boyle
2018/11/23 Re: [Open Babel] Math multiplication symbol in SMARTs Leif Peterson
2018/11/21 Re: [Open Babel] Determining if carbons are hydrophobic Noel O'Boyle
2018/11/20 Re: [Open Babel] Math multiplication symbol in SMARTs Craig James
2018/11/20 [Open Babel] Determining if carbons are hydrophobic Leif Peterson
2018/11/20 [Open Babel] Hydrophobic carbons Leif Peterson
2018/11/20 Re: [Open Babel] Math multiplication symbol in SMARTs Noel O'Boyle
2018/11/20 [Open Babel] Math multiplication symbol in SMARTs Leif Peterson
2018/11/20 [Open Babel] filtering conformers based on RMSD Tayeb Kakeshpour
2018/11/16 Re: [Open Babel] Aromaticity perception/parsing Noel O'Boyle
2018/11/15 [Open Babel] Aromaticity perception/parsing Stefano Forli
2018/11/15 Re: [Open Babel] python3 bindings bug updates? Bennion, Brian via OpenBabel-discuss
2018/11/15 Re: [Open Babel] python3 bindings bug updates? Noel O'Boyle
2018/11/15 Re: [Open Babel] python3 bindings bug updates? Bennion, Brian via OpenBabel-discuss
2018/11/15 Re: [Open Babel] python3 bindings bug updates? Noel O'Boyle
2018/11/14 [Open Babel] python3 bindings bug updates? Bennion, Brian via OpenBabel-discuss
2018/11/14 Re: [Open Babel] OpenBabel Knime node Geoffrey Hutchison
2018/11/14 Re: [Open Babel] OpenBabel Knime node Stephen Roughley via OpenBabel-discuss
2018/11/14 Re: [Open Babel] OpenBabel Knime node Noel O'Boyle
2018/11/13 Re: [Open Babel] sulfonamide NH2 hydrogens Noel O'Boyle
2018/11/12 Re: [Open Babel] Generation 3D structure algorithm Geoffrey Hutchison
2018/11/12 [Open Babel] Generation 3D structure algorithm Беляева Екатерина
2018/11/12 [Open Babel] OpenBabel Knime node Heather Lambert
2018/11/12 [Open Babel] sulfonamide NH2 hydrogens Susan Leung
2018/11/07 Re: [Open Babel] What is the time complexity of generating a canonical SMILES Noel O'Boyle
2018/11/07 Re: [Open Babel] What is the time complexity of generating a canonical SMILES Noel O'Boyle
2018/11/07 [Open Babel] 4th Advanced in silico Drug Design workshop in Olomouc Thomas Evangelidis
2018/11/03 Re: [Open Babel] Adding hydrogens before docking Leif Peterson
2018/11/03 Re: [Open Babel] Adding hydrogens before docking Maciek Wójcikowski
2018/11/03 Re: [Open Babel] Adding hydrogens before docking Noel O'Boyle
2018/11/03 Re: [Open Babel] Stripping salts (counter ions) before docking Noel O'Boyle
2018/11/02 Re: [Open Babel] What is the time complexity of generating a canonical SMILES Xianghai Sheng
2018/11/02 Re: [Open Babel] What is the time complexity of generating a canonical SMILES Noel O'Boyle
2018/11/02 Re: [Open Babel] What is the time complexity of generating a canonical SMILES Andrew Dalke
2018/11/01 [Open Babel] What is the time complexity of generating a canonical SMILES Xianghai Sheng
2018/11/01 [Open Babel] Stripping salts (counter ions) before docking Leif Peterson
2018/11/01 [Open Babel] Adding hydrogens before docking Leif Peterson
2018/10/25 [Open Babel] Internal to cartesian conversion todonnel
2018/10/18 Re: [Open Babel] Bounce action notification Geoffrey Hutchison
2018/10/18 [Open Babel] Internal to cartesian conversion todonnel
2018/10/13 Re: [Open Babel] Help with compiling the language bindings Tayeb Kakeshpour
2018/10/08 [Open Babel] Help with compiling the language bindings Christina Frances Sandall
2018/10/08 Re: [Open Babel] sdf to mol2 converter issue with aromatics Noel O'Boyle
2018/10/05 Re: [Open Babel] Reg: different ECFP4 tanimoto value between rdkit and obabel Noel O'Boyle
2018/10/01 Re: [Open Babel] (no subject) Geoffrey Hutchison
2018/10/01 [Open Babel] (no subject) rekha kandula
2018/09/25 [Open Babel] sdf to mol2 converter issue with aromatics Thomas Evangelidis
2018/09/25 Re: [Open Babel] append user numerical descriptors? Noel O'Boyle
2018/09/24 [Open Babel] append user numerical descriptors? Scalfani, Vincent
2018/09/20 Re: [Open Babel] Multiple ligand energy minimization, write to single mol2 Geoffrey Hutchison