openbabel-discuss  

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• • Re: [Open Babel] Problems deleting a OBMol object Noel O'Boyle
  • Re: [Open Babel] Problems deleting a OBMol object Geoffrey Hutchison
  • Re: [Open Babel] Problems deleting a OBMol object Alessandro S. Nascimento
• [Open Babel] Regarding converting multiple smiles to pdbqt (3D) Nishant Joshi
• [Open Babel] First steps with OpenBabel Athanasios Anastasiou
  • Re: [Open Babel] First steps with OpenBabel Noel O'Boyle
  • Re: [Open Babel] First steps with OpenBabel Athanasios Anastasiou
• [Open Babel] Avogadro - Al2O3 0001 Surface MD Simulation
• [Open Babel] Error on setting atom ID julio ortiz
• [Open Babel] Removal from Mail List Emmanuel Adeyemi via OpenBabel-discuss
  • Re: [Open Babel] Removal from Mail List Noel O'Boyle
• [Open Babel] Python: Getting atomic forces after a FF optimization Shiring, Stephen B
  • Re: [Open Babel] Python: Getting atomic forces after a FF optimization Noel O'Boyle
  • Re: [Open Babel] Python: Getting atomic forces after a FF optimization Geoffrey Hutchison
  • Re: [Open Babel] Python: Getting atomic forces after a FF optimization Shiring, Stephen B
• [Open Babel] Pybel Make3D() chemNewb via OpenBabel-discuss
• [Open Babel] CMAKE_BUILD_TYPE=Debug compile flags David van der Spoel
  • Re: [Open Babel] CMAKE_BUILD_TYPE=Debug compile flags Geoffrey Hutchison
  • [Open Babel] if you are an Open Babel user in Japan and you are free between Mar. 19-20 2020 Francois Berenger
• [Open Babel] Using Pybel to generate mopac input files Markus Grimm via OpenBabel-discuss
  • Re: [Open Babel] Using Pybel to generate mopac input files Noel O'Boyle
  • Re: [Open Babel] Using Pybel to generate mopac input files Markus Grimm via OpenBabel-discuss
  • Re: [Open Babel] Using Pybel to generate mopac input files Noel O'Boyle
• [Open Babel] cmake and make Errors with OpenBabel Compiling Justice Calderon
  • Re: [Open Babel] cmake and make Errors with OpenBabel Compiling Noel O'Boyle
• [Open Babel] Similarity search suyash pant
  • Re: [Open Babel] Similarity search Craig James
  • Re: [Open Babel] Similarity search suyash pant
  • Re: [Open Babel] Similarity search Craig James
• [Open Babel] Help on SMILES format Arpan Choudhury
  • Re: [Open Babel] Help on SMILES format Geoffrey Hutchison
  • Re: [Open Babel] Help on SMILES format Arpan Choudhury
  • Re: [Open Babel] Help on SMILES format Geoffrey Hutchison
• [Open Babel] xyz oscillating canonical Michael Brunsteiner via OpenBabel-discuss
  • Re: [Open Babel] xyz oscillating canonical Geoffrey Hutchison
• [Open Babel] stereocenter(s) and neutralize Michael Brunsteiner via OpenBabel-discuss
• [Open Babel] Mychem v1.0.0 released sourceforge
• [Open Babel] UFF periodic boundary condition Stanislav Šimko
  • Re: [Open Babel] UFF periodic boundary condition Geoffrey Hutchison
• [Open Babel] converting .cdx files containing reaction schemes to .rxn Eric Murphy
  • Re: [Open Babel] converting .cdx files containing reaction schemes to .rxn Geoffrey Hutchison
  • Re: [Open Babel] converting .cdx files containing reaction schemes to .rxn Eric Murphy
• [Open Babel] Openbabel join in Python Chris Swain via OpenBabel-discuss
  • Re: [Open Babel] Openbabel join in Python Geoffrey Hutchison
• [Open Babel] Alignment Question Taha Iqbal
  • Re: [Open Babel] Alignment Question Geoffrey Hutchison
• Re: [Open Babel] Openbabel3 import error in python LJ
  • Re: [Open Babel] Openbabel3 import error in python Geoffrey Hutchison
  • Re: [Open Babel] Openbabel3 import error in python Lijo John
• [Open Babel] Concatenate Smiles Markus Grimm via OpenBabel-discuss
  • Re: [Open Babel] Concatenate Smiles Noel O'Boyle
• [Open Babel] Access OBElementTable from C# binding OBDotNet.dll Yang, Chengxi
  • Re: [Open Babel] Access OBElementTable from C# binding OBDotNet.dll Maciek Wójcikowski
• [Open Babel] Terminal ring representation using SMARTS LJ
  • Re: [Open Babel] Terminal ring representation using SMARTS Andrew Dalke
• [Open Babel] Error to load pybel Peng Yu
  • Re: [Open Babel] Error to load pybel Matthew Swain via OpenBabel-discuss
  • Re: [Open Babel] Error to load pybel Francois Berenger
• [Open Babel] How to compute the Tanimoto coefficient calculation between two structures? Peng Yu
  • Re: [Open Babel] How to compute the Tanimoto coefficient calculation between two structures? Peng Yu
• [Open Babel] Official reference of SMILES Peng Yu
  • Re: [Open Babel] Official reference of SMILES Scalfani, Vincent
• [Open Babel] How to suppress messages from obabel? Peng Yu
  • Re: [Open Babel] How to suppress messages from obabel? Geoffrey Hutchison
• [Open Babel] How to obabel to stdout? Peng Yu
• [Open Babel] How to install pybel? Peng Yu
  • Re: [Open Babel] How to install pybel? Geoffrey Hutchison
  • Re: [Open Babel] How to install pybel? Peng Yu
  • Re: [Open Babel] How to install pybel? Noel O'Boyle
  • Re: [Open Babel] How to install pybel? Geoffrey Hutchison
• [Open Babel] How to draw structure from SMILES? Peng Yu
  • Re: [Open Babel] How to draw structure from SMILES? Geoffrey Hutchison
  • Re: [Open Babel] How to draw structure from SMILES? Peng Yu
  • Re: [Open Babel] How to draw structure from SMILES? Noel O'Boyle
• [Open Babel] issues reading recent gamess output for charge Bennion, Brian via OpenBabel-discuss
  • Re: [Open Babel] issues reading recent gamess output for charge Geoffrey Hutchison
  • Re: [Open Babel] issues reading recent gamess output for charge Bennion, Brian via OpenBabel-discuss
• [Open Babel] Getting 3d coordinates from mol object Navid Shervani-Tabar
  • Re: [Open Babel] Getting 3d coordinates from mol object Geoffrey Hutchison
• [Open Babel] Heuristic to convert .xyz to SMILES Ignacio Pickering
  • Re: [Open Babel] Heuristic to convert .xyz to SMILES Andrew Dalke
  • Re: [Open Babel] Heuristic to convert .xyz to SMILES Ignacio Pickering
  • Re: [Open Babel] Heuristic to convert .xyz to SMILES Geoffrey Hutchison
• [Open Babel] Problem with python hooks Aaron Day
• [Open Babel] Confab limit dihedral angles to rotate Heather Mayes
  • Re: [Open Babel] Confab limit dihedral angles to rotate Geoffrey Hutchison
• Re: [Open Babel] SMILES to PNG and then PNG to SMILES? (Fredrik Wallner) Chris Swain via OpenBabel-discuss
  • Re: [Open Babel] SMILES to PNG and then PNG to SMILES? (Fredrik Wallner) Ryan Bannen
  • Re: [Open Babel] SMILES to PNG and then PNG to SMILES? (Fredrik Wallner) Scalfani, Vincent
• [Open Babel] Using Openbabel with a New Package Asem Alenaizan
  • Re: [Open Babel] Using Openbabel with a New Package Noel O'Boyle
  • Re: [Open Babel] Using Openbabel with a New Package Asim Alenaizan
  • Re: [Open Babel] Using Openbabel with a New Package Noel O'Boyle
  • Re: [Open Babel] Using Openbabel with a New Package Asem Alenaizan
  • Re: [Open Babel] Using Openbabel with a New Package Noel O'Boyle
  • Re: [Open Babel] Using Openbabel with a New Package Asem Alenaizan
  • Re: [Open Babel] Using Openbabel with a New Package Geoffrey Hutchison
  • Re: [Open Babel] Using Openbabel with a New Package Asem Alenaizan
  • Re: [Open Babel] Using Openbabel with a New Package Asem Alenaizan
  • Re: [Open Babel] Using Openbabel with a New Package Asem Alenaizan
  • Re: [Open Babel] Using Openbabel with a New Package Noel O'Boyle
  • Re: [Open Babel] Using Openbabel with a New Package Noel O'Boyle
  • Re: [Open Babel] Using Openbabel with a New Package Asem Alenaizan
  • Re: [Open Babel] Using Openbabel with a New Package Asim Alenaizan
  • Re: [Open Babel] Using Openbabel with a New Package Noel O'Boyle
  • Re: [Open Babel] Using Openbabel with a New Package Matthew Swain via OpenBabel-discuss
  • Re: [Open Babel] Using Openbabel with a New Package Asem Alenaizan
• [Open Babel] Failure to Find Forcefield in Windows Asem Alenaizan
• [Open Babel] SMILES to PNG and then PNG to SMILES? Ryan Bannen
  • Re: [Open Babel] SMILES to PNG and then PNG to SMILES? Fredrik Wallner
  • Re: [Open Babel] SMILES to PNG and then PNG to SMILES? Ryan Bannen
• [Open Babel] Default force field option for --gen3d Geoffrey Hutchison
  • Re: [Open Babel] [OpenBabel-Devel] Default force field option for --gen3d Stefano Forli
  • Re: [Open Babel] [OpenBabel-Devel] Default force field option for --gen3d Geoffrey Hutchison
• Re: [Open Babel] OpenBabel-discuss Digest, Vol 160, Issue 16 Vaibhav Dixit
  • Re: [Open Babel] OpenBabel-discuss Digest, Vol 160, Issue 16 Geoffrey Hutchison
  • Re: [Open Babel] OpenBabel-discuss Digest, Vol 160, Issue 16 Dimitri Maziuk via OpenBabel-discuss
  • Re: [Open Babel] OpenBabel-discuss Digest, Vol 160, Issue 16 Pedro Lacerda
  • Re: [Open Babel] OpenBabel-discuss Digest, Vol 160, Issue 16 Geoffrey Hutchison
• [Open Babel] Strange behaviour with pdbqt format HORACIO EMILIO PEREZ SANCHEZ
  • Re: [Open Babel] Strange behaviour with pdbqt format Noel O'Boyle
  • Re: [Open Babel] Strange behaviour with pdbqt format Horacio Pérez Sánchez
  • Re: [Open Babel] Strange behaviour with pdbqt format Geoffrey Hutchison
  • Re: [Open Babel] Strange behaviour with pdbqt format Horacio Pérez Sánchez
  • Re: [Open Babel] Strange behaviour with pdbqt format Noel O'Boyle
  • [Open Babel] Strange behaviour with pdbqt format Horacio Pérez-Sánchez
• [Open Babel] Some questions about conformation optimization 20520181152664
  • Re: [Open Babel] Some questions about conformation optimization Geoffrey Hutchison
• [Open Babel] Problems with MOL2->PDBQT Conversion Scott Bembenek
• [Open Babel] DIFFICULTIES CONVERTING COMPOUNDS TO A DIFFERENT FORMAT Emmanuel Adeyemi via OpenBabel-discuss
• [Open Babel] substructure search fails Vaibhav Dixit
  • Re: [Open Babel] substructure search fails Noel O'Boyle
  • Re: [Open Babel] substructure search fails Vaibhav Dixit
  • Re: [Open Babel] substructure search fails Scalfani, Vincent
  • Re: [Open Babel] substructure search fails Vaibhav Dixit
  • Re: [Open Babel] substructure search fails Vaibhav Dixit
  • Re: [Open Babel] substructure search fails Geoffrey Hutchison
• [Open Babel] Error handling with smi file in pybel? Scalfani, Vincent
  • Re: [Open Babel] Error handling with smi file in pybel? Noel O'Boyle
  • Re: [Open Babel] Error handling with smi file in pybel? Scalfani, Vincent
  • Re: [Open Babel] Error handling with smi file in pybel? Fredrik Wallner
• Re: [Open Babel] [Rdkit-discuss] Generating .rxn and/or .rdf fiiles from reaction smiles Markus Grimm via OpenBabel-discuss
• Re: [Open Babel] obtain bond order from smiles string seems wrong? Geoffrey Hutchison
  • Re: [Open Babel] obtain bond order from smiles string seems wrong? Spencer Trinh
• [Open Babel] Generating .rxn or .rdf files from reaction smiles Markus Grimm via OpenBabel-discuss
  • [Open Babel] Generating .rxn or .rdf files from reaction smiles Markus Grimm via OpenBabel-discuss
• [Open Babel] gamess input and output not compatible with obabel supported formats? Bennion, Brian via OpenBabel-discuss
  • Re: [Open Babel] gamess input and output not compatible with obabel supported formats? Geoffrey Hutchison
• [Open Babel] --gen3d issue aldo.polettini
• [Open Babel] Weird regression in chemdraw handling between 2.3.2 and 2.4.90 Fant, Andrew (NIH/NIDA) [E] via OpenBabel-discuss
  • Re: [Open Babel] Weird regression in chemdraw handling between 2.3.2 and 2.4.90 Geoffrey Hutchison
  • Re: [Open Babel] Weird regression in chemdraw handling between 2.3.2 and 2.4.90 John Mayfield
• [Open Babel] Regarding incorporation of OBDotNet.dll into our commercial package SAI RADHA MANI ALLA
  • Re: [Open Babel] Regarding incorporation of OBDotNet.dll into our commercial package Andrew Dalke
• [Open Babel] Smiles Markus Grimm via OpenBabel-discuss
  • Re: [Open Babel] Smiles Noel O'Boyle
• [Open Babel] Minimization via GUI lance sarmiento
• [Open Babel] how to pick any atom of a smile and state it as the first atom in the smile Markus Grimm via OpenBabel-discuss
  • Re: [Open Babel] how to pick any atom of a smile and state it as the first atom in the smile Andrew Dalke
• [Open Babel] creation of .pdb file with canonical numbering of DNA atoms from .xyz produced by Gaussian alzdorev
• [Open Babel] converting certain molecules to 3D c.blanes
  • Re: [Open Babel] converting certain molecules to 3D Dimitri Maziuk via OpenBabel-discuss
  • Re: [Open Babel] converting certain molecules to 3D Geoffrey Hutchison
  • Re: [Open Babel] converting certain molecules to 3D Dimitri Maziuk via OpenBabel-discuss
  • Re: [Open Babel] converting certain molecules to 3D Geoffrey Hutchison
  • Re: [Open Babel] converting certain molecules to 3D Dimitri Maziuk via OpenBabel-discuss
  • Re: [Open Babel] converting certain molecules to 3D Geoffrey Hutchison
• [Open Babel] PDB files with multiple bonds via CONECT Geoffrey Hutchison
  • Re: [Open Babel] PDB files with multiple bonds via CONECT Stefano Forli
  • Re: [Open Babel] PDB files with multiple bonds via CONECT Dimitri Maziuk via OpenBabel-discuss
  • Re: [Open Babel] PDB files with multiple bonds via CONECT Geoffrey Hutchison
  • Re: [Open Babel] PDB files with multiple bonds via CONECT David Koes
  • Re: [Open Babel] [OpenBabel-Devel] PDB files with multiple bonds via CONECT Noel O'Boyle
• [Open Babel] obabel not drawing thick lines from command line JacksonBurns
  • Re: [Open Babel] obabel not drawing thick lines from command line Noel O'Boyle
• [Open Babel] install OpenBabel on centos 7 Muthusankar
  • Re: [Open Babel] install OpenBabel on centos 7 Dmitri Maziuk via OpenBabel-discuss
• [Open Babel] 3D Rendering of Molecules via POVRay Malte Frank Gerdes
  • Re: [Open Babel] 3D Rendering of Molecules via POVRay Noel O'Boyle
  • Re: [Open Babel] 3D Rendering of Molecules via POVRay Jacob Durrant
• [Open Babel] how to add new hydrogens without readjusting existing ones? Visvaldas K. via OpenBabel-discuss
• [Open Babel] Downloading Pybel Rodrigo Hernandez-Merlin
  • Re: [Open Babel] Downloading Pybel Geoffrey Hutchison
• [Open Babel] Force field selection in tools David van der Spoel
  • Re: [Open Babel] Force field selection in tools Geoffrey Hutchison
• [Open Babel] multi-molecule sdf is converted to multi-MODEL pdbqt Thomas Evangelidis
• [Open Babel] tanimoto coefficient for obspectrophores Bakary N'tji Diallo
  • Re: [Open Babel] tanimoto coefficient for obspectrophores Moritz Beber
  • Re: [Open Babel] tanimoto coefficient for obspectrophores Francois Berenger
  • Re: [Open Babel] tanimoto coefficient for obspectrophores Francois Berenger
• [Open Babel] Why is it so important to humanize antibodies? cjerry
• [Open Babel] help installing pybel שני לוי
• [Open Babel] making wedge & hashed bonds labovedilla
  • Re: [Open Babel] making wedge & hashed bonds Geoffrey Hutchison
  • Re: [Open Babel] making wedge & hashed bonds Jean-françois Berrien
• [Open Babel] calculate chemical descriptors from published paper Spencer Trinh
  • Re: [Open Babel] calculate chemical descriptors from published paper Noel O'Boyle
  • Re: [Open Babel] calculate chemical descriptors from published paper Spencer Trinh
  • Re: [Open Babel] calculate chemical descriptors from published paper Noel O'Boyle
  • Re: [Open Babel] calculate chemical descriptors from published paper Stefano Forli

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