openbabel-discuss  

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• • Re: [Open Babel] Creating a molecule from scratch (Python) Noel O'Boyle
• [Open Babel] Conformers using user specified torsion angles Gulzar Singh
• [Open Babel] OpenBabel Failed to calculate Gasteiger Partial Charge from many PDB files debroise
• [Open Babel] Obrotate Help Gulzar Singh
  • Re: [Open Babel] Obrotate Help Igor Filippov
• [Open Babel] ForceField Help Gulzar Singh
  • Re: [Open Babel] ForceField Help Noel O'Boyle
  • Re: [Open Babel] ForceField Help Noel O'Boyle
• [Open Babel] Obtautomer and Python Stefano Forli
• [Open Babel] adding hydrogen atoms eric henon
  • Re: [Open Babel] adding hydrogen atoms Noel O'Boyle
  • Re: [Open Babel] adding hydrogen atoms Noel O'Boyle
  • Re: [Open Babel] adding hydrogen atoms eric henon
• [Open Babel] Problem with gen3D keyword Matthew Guberman
  • Re: [Open Babel] Problem with gen3D keyword Geoffrey Hutchison
  • Re: [Open Babel] Problem with gen3D keyword Geoffrey Hutchison
• [Open Babel] Converting Smiles to XYZ coordinates Matthew Guberman
  • Re: [Open Babel] Converting Smiles to XYZ coordinates David Hall
  • Re: [Open Babel] Converting Smiles to XYZ coordinates David Hall
• [Open Babel] mac mavericks - openbabel trouble with python3 lansana Camara
  • Re: [Open Babel] mac mavericks - openbabel trouble with python3 Geoffrey Hutchison
  • Re: [Open Babel] mac mavericks - openbabel trouble with python3 Matthew Swain
• [Open Babel] xyz file with dx, dy, dz for visualization in jmol/jsmol David van der Spoel
  • Re: [Open Babel] xyz file with dx, dy, dz for visualization in jmol/jsmol Noel O'Boyle
• [Open Babel] get all matches with OBSmartsPattern? Hannes Loeffler
• [Open Babel] How could I eliminate the line in the converted image shanghongqi...@gmail.com
  • Re: [Open Babel] How could I eliminate the line in the converted image Fredrik Wallner
  • Re: [Open Babel] How could I eliminate the line in the converted image shanghongqi...@gmail.com
• [Open Babel] obabel --gen3d changes the number of rotatable bonds? Aaron Schweiger
  • Re: [Open Babel] obabel --gen3d changes the number of rotatable bonds? Fredrik Wallner
  • Re: [Open Babel] obabel --gen3d changes the number of rotatable bonds? Aaron Schweiger
  • Re: [Open Babel] obabel --gen3d changes the number of rotatable bonds? Aaron Schweiger
  • Re: [Open Babel] obabel --gen3d changes the number of rotatable bonds? Fredrik Wallner
• Re: [Open Babel] obabel convert problem Geoffrey Hutchison
  • Re: [Open Babel] obabel convert problem zhao li na
• [Open Babel] error with obabel filter by SMARTS Stefano Forli
  • Re: [Open Babel] error with obabel filter by SMARTS Noel O'Boyle
  • Re: [Open Babel] error with obabel filter by SMARTS Noel O'Boyle
  • Re: [Open Babel] error with obabel filter by SMARTS Chris Morley
  • Re: [Open Babel] error with obabel filter by SMARTS Stefano Forli
• [Open Babel] error by installing open babel for mac Allassane Camara
  • Re: [Open Babel] error by installing open babel for mac David Hall
  • Re: [Open Babel] error by installing open babel for mac Chris Swain
• [Open Babel] Protonation issues in 2.3.2 version ggbs
  • Re: [Open Babel] Protonation issues in 2.3.2 version David Hall
  • Re: [Open Babel] Protonation issues in 2.3.2 version ggbs
• [Open Babel] Guided rotamer searching Maxwell Wesley Terban
• [Open Babel] python open babel symmetry FATEH LEBCIR
• [Open Babel] Notation for fusion in SMARTS and identify the sequence of substructure in target molecule Ching Yen Shih
  • Re: [Open Babel] Notation for fusion in SMARTS and identify the sequence of substructure in target molecule Noel O'Boyle
  • Re: [Open Babel] Notation for fusion in SMARTS and identify the sequence of substructure in target molecule Ching Yen Shih
  • Re: [Open Babel] Notation for fusion in SMARTS and identify the sequence of substructure in target molecule Craig James
  • Re: [Open Babel] Notation for fusion in SMARTS and identify the sequence of substructure in target molecule Stefano Forli
  • Re: [Open Babel] Notation for fusion in SMARTS and identify the sequence of substructure in target molecule Ching Yen Shih
• [Open Babel] Can be listed in the Related projects List prasun kumar
• [Open Babel] New entry to Related Projects list Michael Kausch
• Re: [Open Babel] Openbabel python binding Geoffrey Hutchison
  • Re: [Open Babel] Openbabel python binding Noel O'Boyle
• [Open Babel] finding missing cartesian coordinate gromacs query
• [Open Babel] accessing and manipulating GAFF atom types? Hannes Loeffler
  • Re: [Open Babel] accessing and manipulating GAFF atom types? Geoffrey Hutchison
• Re: [Open Babel] pybel/openbabel and use of confab Noel O'Boyle
  • Re: [Open Babel] pybel/openbabel and use of confab Geoffrey Hutchison
  • Re: [Open Babel] pybel/openbabel and use of confab Renslow, Ryan S
  • Re: [Open Babel] pybel/openbabel and use of confab Geoffrey Hutchison
• [Open Babel] Determining the number of aromatic rings when smiles string is given Atif Faiz
  • Re: [Open Babel] Determining the number of aromatic rings when smiles string is given Stefano Forli
• [Open Babel] Chirality and winding Stefano Forli
  • Re: [Open Babel] Chirality and winding Noel O'Boyle
  • Re: [Open Babel] Chirality and winding Stefano Forli
  • Re: [Open Babel] Chirality and winding Noel O'Boyle
  • Re: [Open Babel] Chirality and winding Stefano Forli
  • Re: [Open Babel] Chirality and winding Noel O'Boyle
  • Re: [Open Babel] Chirality and winding Geoffrey Hutchison
  • Re: [Open Babel] Chirality and winding Nathan Pimental
  • Re: [Open Babel] Chirality and winding Stefano Forli
• Re: [Open Babel] Substructure Search(Pybel): why results are different from what I see Geoffrey Hutchison
  • Re: [Open Babel] Substructure Search(Pybel): why results are different from what I see Ching Yen Shih
  • Re: [Open Babel] Substructure Search(Pybel): why results are different from what I see Pascal Muller
  • Re: [Open Babel] Substructure Search(Pybel): why results are different from what I see Geoffrey Hutchison
• [Open Babel] Open Babel in JavaScript Noel O'Boyle
  • Re: [Open Babel] Open Babel in JavaScript qiancheng shen
• [Open Babel] Library Generation & Stereo-isomer Enumeration Geoffrey Hutchison
• [Open Babel] Gasteiger charges and hydrogens issue Stefano Forli
• [Open Babel] Getting into openbabel development Jeff Janes
  • Re: [Open Babel] Getting into openbabel development Geoffrey Hutchison
• Re: [Open Babel] openbabel mac error Noel O'Boyle
  • Re: [Open Babel] openbabel mac error Yutong Zhao
  • Re: [Open Babel] openbabel mac error Matthew Swain
• [Open Babel] Ring conformations Stefano Forli
• [Open Babel] Openbabel and Anaconda Samo Turk
  • Re: [Open Babel] Openbabel and Anaconda Noel O'Boyle
  • Re: [Open Babel] Openbabel and Anaconda Geoffrey Hutchison
  • Re: [Open Babel] Openbabel and Anaconda Samo Turk
• [Open Babel] Confab algorithm for openbabel conformer search Ben Albrecht
  • Re: [Open Babel] Confab algorithm for openbabel conformer search David Hall
• [Open Babel] Odd bug with OpenBabel and Pybel: working stochastically Tim Fallon
  • Re: [Open Babel] Odd bug with OpenBabel and Pybel: working stochastically Noel O'Boyle
• [Open Babel] Failure in molecule protonation ggbs
  • Re: [Open Babel] Failure in molecule protonation ggbs
• [Open Babel] OpenBabel calculating wrong formula Oliver Stueker
  • Re: [Open Babel] OpenBabel calculating wrong formula Noel O'Boyle
  • Re: [Open Babel] OpenBabel calculating wrong formula Oliver Stueker
  • Re: [Open Babel] OpenBabel calculating wrong formula Noel O'Boyle
• [Open Babel] obabel removes atom names Bennion, Brian
  • Re: [Open Babel] obabel removes atom names David Hall
• [Open Babel] Maximum common substructure (MCS) with OpenBabel Stefano Forli
  • Re: [Open Babel] Maximum common substructure (MCS) with OpenBabel Igor Filippov
  • Re: [Open Babel] Maximum common substructure (MCS) with OpenBabel Geoffrey Hutchison
  • Re: [Open Babel] Maximum common substructure (MCS) with OpenBabel Stefano Forli
  • Re: [Open Babel] Maximum common substructure (MCS) with OpenBabel Noel O'Boyle
  • Re: [Open Babel] Maximum common substructure (MCS) with OpenBabel Andrew Dalke
• [Open Babel] OBMol::GetGIVector versus OBGraphSymPrivate::GetGIVector Craig James
  • Re: [Open Babel] OBMol::GetGIVector versus OBGraphSymPrivate::GetGIVector Tim Vandermeersch
• [Open Babel] Smaller static OB for py2exe? Mathias Laurin
  • Re: [Open Babel] Smaller static OB for py2exe? Noel O'Boyle
  • Re: [Open Babel] Smaller static OB for py2exe? David Hall
  • Re: [Open Babel] Smaller static OB for py2exe? Mathias Laurin
  • Re: [Open Babel] Smaller static OB for py2exe? Noel O'Boyle
  • Re: [Open Babel] Smaller static OB for py2exe? Mathias Laurin
  • [Open Babel] Smaller static OB for py2exe? Mathias Laurin
• [Open Babel] Openbabel's FP2 Fingerprint Wallace Chan
  • Re: [Open Babel] Openbabel's FP2 Fingerprint Noel O'Boyle
• [Open Babel] A bug when calculating fp4 fingerprint 杨弘宾
• [Open Babel] Identify if explicit chirality is defined (Python) Stefano Forli
  • Re: [Open Babel] Identify if explicit chirality is defined (Python) Noel O'Boyle
  • Re: [Open Babel] Identify if explicit chirality is defined (Python) Stefano Forli
• [Open Babel] Compiling for x64 Windows 7: few errors to go... no idea how to proceed. dcameron
  • Re: [Open Babel] Compiling for x64 Windows 7: few errors to go... no idea how to proceed. Noel O'Boyle
  • Re: [Open Babel] Compiling for x64 Windows 7: few errors to go... no idea how to proceed. Noel O'Boyle
  • Re: [Open Babel] Compiling for x64 Windows 7: few errors to go... no idea how to proceed. Noel O'Boyle
  • Re: [Open Babel] Compiling for x64 Windows 7: few errors to go... no idea how to proceed. dcameron
  • Re: [Open Babel] Compiling for x64 Windows 7: few errors to go... no idea how to proceed. Mathias Laurin
  • Re: [Open Babel] Compiling for x64 Windows 7: few errors to go... no idea how to proceed. Dale R. Cameron
  • Re: [Open Babel] Compiling for x64 Windows 7: few errors to go... no idea how to proceed. Noel O'Boyle
  • Re: [Open Babel] Compiling for x64 Windows 7: few errors to go... no idea how to proceed. Dale R. Cameron
  • Re: [Open Babel] Compiling for x64 Windows 7: few errors to go... no idea how to proceed. Noel O'Boyle
  • Re: [Open Babel] Compiling for x64 Windows 7: few errors to go... no idea how to proceed. Dale R. Cameron
  • Re: [Open Babel] Compiling for x64 Windows 7: few errors to go... no idea how to proceed. Dale R. Cameron
  • Re: [Open Babel] Compiling for x64 Windows 7: few errors to go... no idea how to proceed. Kristian Kaufmann
  • Re: [Open Babel] Compiling for x64 Windows 7: few errors to go... no idea how to proceed. Dale R. Cameron
• [Open Babel] tape41 to molden format CLAUDIA CLIMENT BIESCAS
  • Re: [Open Babel] tape41 to molden format Geoffrey Hutchison
• [Open Babel] Open Babel compilation to add Python bindings fails Douglas Houston
  • Re: [Open Babel] Open Babel compilation to add Python bindings fails Nathan Pimental
  • Re: [Open Babel] Open Babel compilation to add Python bindings fails Noel O'Boyle
  • Re: [Open Babel] Open Babel compilation to add Python bindings fails Douglas Houston
  • Re: [Open Babel] Open Babel compilation to add Python bindings fails Noel O'Boyle
  • [Open Babel] Open Babel compilation to add Python bindings fails Douglas Houston
• [Open Babel] PDB residue id with obabel Mezei, Mihaly
  • Re: [Open Babel] PDB residue id with obabel David Hall
• [Open Babel] Molecular Analysis 'Scanning' Nathan Pimental
  • Re: [Open Babel] Molecular Analysis 'Scanning' David Hall
• [Open Babel] 2d SVG Label positions Christian Meisenbichler
  • Re: [Open Babel] 2d SVG Label positions Christian Meisenbichler
  • Re: [Open Babel] 2d SVG Label positions Lee-Ping Wang
• [Open Babel] Error in Pybel.readstring() - smi format not recognized ftorazyne
  • Re: [Open Babel] Error in Pybel.readstring() - smi format not recognized Pascal Muller
  • Re: [Open Babel] Error in Pybel.readstring() - smi format not recognized ftorazyne
  • Re: [Open Babel] Error in Pybel.readstring() - smi format not recognized Andrew Dalke
  • Re: [Open Babel] Error in Pybel.readstring() - smi format not recognized ftorazyne
  • Re: [Open Babel] Error in Pybel.readstring() - smi format not recognized Dimitri Maziuk
  • Re: [Open Babel] Error in Pybel.readstring() - smi format not recognized ftorazyne
  • Re: [Open Babel] Error in Pybel.readstring() - smi format not recognized Andrew Dalke
  • Re: [Open Babel] Error in Pybel.readstring() - smi format not recognized ftorazyne
  • Re: [Open Babel] Error in Pybel.readstring() - smi format not recognized ftorazyne
  • Re: [Open Babel] Error in Pybel.readstring() - smi format not recognized Andrew Dalke
  • Re: [Open Babel] Error in Pybel.readstring() - smi format not recognized ftorazyne
  • Re: [Open Babel] Error in Pybel.readstring() - smi format not recognized Andrew Dalke
  • Re: [Open Babel] Error in Pybel.readstring() - smi format not recognized ftorazyne
  • Re: [Open Babel] Error in Pybel.readstring() - smi format not recognized Andrew Dalke
  • Re: [Open Babel] Error in Pybel.readstring() - smi format not recognized Noel O'Boyle
  • Re: [Open Babel] Error in Pybel.readstring() - smi format not recognized ftorazyne
  • Re: [Open Babel] Error in Pybel.readstring() - smi format not recognized Andrew Dalke
  • Re: [Open Babel] Error in Pybel.readstring() - smi format not recognized ftorazyne
  • Re: [Open Babel] Error in Pybel.readstring() - smi format not recognized Noel O'Boyle
  • Re: [Open Babel] Error in Pybel.readstring() - smi format not recognized Andrew Dalke
  • Re: [Open Babel] Error in Pybel.readstring() - smi format not recognized Andrew Dalke
  • Re: [Open Babel] Error in Pybel.readstring() - smi format not recognized lee123
• [Open Babel] MACCS key 44 Andrew Dalke
  • Re: [Open Babel] MACCS key 44 Maciek Wójcikowski
  • Re: [Open Babel] MACCS key 44 Geoffrey Hutchison
  • Re: [Open Babel] MACCS key 44 John May
  • Re: [Open Babel] MACCS key 44 Andrew Dalke
  • Re: [Open Babel] MACCS key 44 John May
  • Re: [Open Babel] MACCS key 44 Geoffrey Hutchison
  • Re: [Open Babel] MACCS key 44 Craig James
  • Re: [Open Babel] MACCS key 44 John May
  • Re: [Open Babel] MACCS key 44 Geoffrey Hutchison
• [Open Babel] problem converting mopac output Weis, Patrick (IPC)
• [Open Babel] Combine two molecules into one in C#? Manion, Charles
• [Open Babel] Unexpected behavior with GetResidue() Stefano Forli
  • Re: [Open Babel] Unexpected behavior with GetResidue() Noel O'Boyle
  • Re: [Open Babel] Unexpected behavior with GetResidue() Stefano Forli
• Re: [Open Babel] [openbabel:bugs] #710 Gasteiger partial charges and the -p option Douglas Houston
• [Open Babel] Occasional incorrect 2D depiction from 3D structure Lee-Ping Wang
• [Open Babel] isomorphism James Patten
  • Re: [Open Babel] isomorphism Noel O'Boyle
• [Open Babel] OB segfault Dimitri Maziuk
• [Open Babel] SVG draws unwanted extra hydrogens Lee-Ping Wang

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