openbabel-discuss  

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• [Open Babel] how to save the printed errors in a file Sundar
  • Re: [Open Babel] how to save the printed errors in a file Noel O'Boyle
• [Open Babel] Filter on error(level) Peter Maas
• [Open Babel] Generating same conformers MD Simulation
  • Re: [Open Babel] Generating same conformers Geoffrey Hutchison
  • Re: [Open Babel] Generating same conformers Geoffrey Hutchison
  • Re: [Open Babel] Generating same conformers MD Simulation
  • Re: [Open Babel] Generating same conformers Geoffrey Hutchison
  • Re: [Open Babel] Generating same conformers MD Simulation
• [Open Babel] Error configuring and compiling OpenBabel Scott Carnahan
  • Re: [Open Babel] Error configuring and compiling OpenBabel Jeff Janes
  • Re: [Open Babel] Error configuring and compiling OpenBabel Jean-Marc Nuzillard
• [Open Babel] Problem Converting .cdx files using Pybel Stanley P Kolis
  • Re: [Open Babel] Problem Converting .cdx files using Pybel Pascal Muller
  • Re: [Open Babel] [EXTERNAL] Re: Problem Converting .cdx files using Pybel Pascal Muller
  • Re: [Open Babel] [EXTERNAL] Re: Problem Converting .cdx files using Pybel Noel O'Boyle
  • Re: [Open Babel] [EXTERNAL] Re: Problem Converting .cdx files using Pybel Geoffrey Hutchison
  • Re: [Open Babel] [EXTERNAL] Re: Problem Converting .cdx files using Pybel Stanley P Kolis
  • Re: [Open Babel] [EXTERNAL] Problem Converting .cdx files using Pybel Geoffrey Hutchison
• [Open Babel] Remove redundant conformers MD Simulation
  • Re: [Open Babel] Remove redundant conformers Noel O'Boyle
• [Open Babel] error: openbabel/babelconfig.h: No such file or directory Laetitia Bomble
  • Re: [Open Babel] error: openbabel/babelconfig.h: No such file or directory Geoffrey Hutchison
  • Re: [Open Babel] error: openbabel/babelconfig.h: No such file or directory Laetitia Bomble
• [Open Babel] extract a single compound from a multimolecular sdf Sundar
  • Re: [Open Babel] extract a single compound from a multimolecular sdf David Hall
  • Re: [Open Babel] extract a single compound from a multimolecular sdf Sundar
  • Re: [Open Babel] extract a single compound from a multimolecular sdf David Hall
  • Re: [Open Babel] extract a single compound from a multimolecular sdf Craig James
• Re: [Open Babel] How to handle rendering with overlaid hydrogen atoms mark
  • Re: [Open Babel] How to handle rendering with overlaid hydrogen atoms Geoffrey Hutchison
  • Re: [Open Babel] How to handle rendering with overlaid hydrogen atoms Noel O'Boyle
  • Re: [Open Babel] How to handle rendering with overlaid hydrogen atoms Noel O'Boyle
• [Open Babel] single sdf to multi pdbs conversion with compound names Sundar
  • Re: [Open Babel] single sdf to multi pdbs conversion with compound names Chris Morley
  • Re: [Open Babel] single sdf to multi pdbs conversion with compound names Sundar
• [Open Babel] Migrating from MediaWiki Geoffrey Hutchison
  • Re: [Open Babel] [OpenBabel-Devel] Migrating from MediaWiki Noel O'Boyle
  • Re: [Open Babel] Migrating from MediaWiki Stefano Forli
• [Open Babel] Unable to match hydronium ions (H3O+) and H5O2+ using SMARTS pengbai
  • Re: [Open Babel] Unable to match hydronium ions (H3O+) and H5O2+ using SMARTS Noel O'Boyle
  • Re: [Open Babel] Unable to match hydronium ions (H3O+) and H5O2+ using SMARTS pengbai
  • Re: [Open Babel] Unable to match hydronium ions (H3O+) and H5O2+ using SMARTS Noel O'Boyle
  • Re: [Open Babel] Unable to match hydronium ions (H3O+) and H5O2+ using SMARTS Geoffrey Hutchison
  • Re: [Open Babel] Unable to match hydronium ions (H3O+) and H5O2+ using SMARTS Benjamin Bucior
  • Re: [Open Babel] Unable to match hydronium ions (H3O+) and H5O2+ using SMARTS pengbai
• [Open Babel] building openbabel with no root access Sundar
  • Re: [Open Babel] building openbabel with no root access Noel O'Boyle
  • Re: [Open Babel] building openbabel with no root access Dimitri Maziuk
  • Re: [Open Babel] building openbabel with no root access Sundar Jubilant
• [Open Babel] Define origin for ECFP2 fingerprints Marcos Vinicius Da Silva Santana
  • Re: [Open Babel] Define origin for ECFP2 fingerprints Maciek Wójcikowski
• [Open Babel] obminimize outputs only in pdb (multimolecule pdb) Sundar
  • Re: [Open Babel] obminimize outputs only in pdb (multimolecule pdb) Geoffrey Hutchison
  • Re: [Open Babel] obminimize outputs only in pdb (multimolecule pdb) Sundar Jubilant
  • Re: [Open Babel] obminimize outputs only in pdb (multimolecule pdb) Sundar
• [Open Babel] gen3d doesn't convert all compounds Sundar
  • Re: [Open Babel] gen3d doesn't convert all compounds Noel O'Boyle
  • Re: [Open Babel] gen3d doesn't convert all compounds Sundar
  • Re: [Open Babel] gen3d doesn't convert all compounds Noel O'Boyle
  • Re: [Open Babel] gen3d doesn't convert all compounds Sundar
  • Re: [Open Babel] gen3d doesn't convert all compounds David Hall
  • Re: [Open Babel] gen3d doesn't convert all compounds Sundar Jubilant
  • Re: [Open Babel] gen3d doesn't convert all compounds David Hall
  • Re: [Open Babel] gen3d doesn't convert all compounds Geoffrey Hutchison
  • Re: [Open Babel] gen3d doesn't convert all compounds Sundar
• [Open Babel] Adding readability to gaussian input files Xianghai Sheng
  • Re: [Open Babel] Adding readability to gaussian input files David van der Spoel
  • Re: [Open Babel] Adding readability to gaussian input files Xianghai Sheng
  • Re: [Open Babel] Adding readability to gaussian input files Geoffrey Hutchison
  • Re: [Open Babel] Adding readability to gaussian input files Geoffrey Hutchison
• [Open Babel] installing problem Elaf Islam
  • Re: [Open Babel] installing problem Fredrik Wallner
• [Open Babel] suppress "molecule converted" message to the screen Jose Gascon
  • Re: [Open Babel] suppress "molecule converted" message to the screen Noel O'Boyle
  • Re: [Open Babel] suppress "molecule converted" message to the screen Noel O'Boyle
  • Re: [Open Babel] suppress "molecule converted" message to the screen David Hall
• [Open Babel] Guanine tautomer Stefano Forli
  • Re: [Open Babel] Guanine tautomer Noel O'Boyle
• [Open Babel] OBProp calculated descriptors MD Simulation
  • Re: [Open Babel] OBProp calculated descriptors Noel O'Boyle
• [Open Babel] Building of non-parallel OpenBabel 2.4.1 Геннадий Макаров via OpenBabel-discuss
  • Re: [Open Babel] Building of non-parallel OpenBabel 2.4.1 Geoffrey Hutchison
  • Re: [Open Babel] Building of non-parallel OpenBabel 2.4.1 Геннадий Макаров via OpenBabel-discuss
  • Re: [Open Babel] Building of non-parallel OpenBabel 2.4.1 Geoffrey Hutchison
  • Re: [Open Babel] Building of non-parallel OpenBabel 2.4.1 Геннадий Макаров via OpenBabel-discuss
  • Re: [Open Babel] Building of non-parallel OpenBabel 2.4.1 Геннадий Макаров via OpenBabel-discuss
  • Re: [Open Babel] Building of non-parallel OpenBabel 2.4.1 Igor Filippov
• [Open Babel] chemfp 1.3 released Andrew Dalke
• [Open Babel] Remove similar conformers MD Simulation
  • Re: [Open Babel] Remove similar conformers Noel O'Boyle
• [Open Babel] Get molecular descriptor MD Simulation
  • Re: [Open Babel] Get molecular descriptor Noel O'Boyle
• Re: [Open Babel] Conversion SMILES to XYZ (Volker Settels) Chris Swain
• [Open Babel] Conversion SMILES to XYZ Volker Settels
  • Re: [Open Babel] Conversion SMILES to XYZ Geoffrey Hutchison
  • Re: [Open Babel] Conversion SMILES to XYZ Volker Settels
  • Re: [Open Babel] Conversion SMILES to XYZ Craig James
• [Open Babel] Why Ball Mill plays an important role in mineral process, because... miningftm
• [Open Babel] InChiKEY to SMILE RicardoMBorges via OpenBabel-discuss
  • Re: [Open Babel] InChiKEY to SMILE Igor Filippov
  • Re: [Open Babel] InChiKEY to SMILE Neumann, Steffen
• [Open Babel] Confab not generating structures MD Simulation
  • Re: [Open Babel] Confab not generating structures Geoffrey Hutchison
  • Re: [Open Babel] Confab not generating structures David Hall
• Re: [Open Babel] OpenBabel-discuss Digest, Vol 135, Issue 17 Chris Swain
  • Re: [Open Babel] OpenBabel-discuss Digest, Vol 135, Issue 17 Geoffrey Hutchison
• [Open Babel] Clustering in OpenBabel Marcos Vinicius Da Silva Santana
• Re: [Open Babel] In python how should I get a double* from C++? Xianghai Sheng
• [Open Babel] Openbabel error in ReadFile Kohsei Tsuji
  • Re: [Open Babel] Openbabel error in ReadFile Geoffrey Hutchison
  • Re: [Open Babel] Openbabel error in ReadFile Kohsei Tsuji
  • Re: [Open Babel] Openbabel error in ReadFile Stefano Forli
• [Open Babel] Substructure search Marcos Vinicius Da Silva Santana
  • Re: [Open Babel] Substructure search Noel O'Boyle
• [Open Babel] Segfault adding hydrogens in Python Stefano Forli
  • Re: [Open Babel] Segfault adding hydrogens in Python Noel O'Boyle
• [Open Babel] Substructure searching with multiple molecules Marcos Vinicius Da Silva Santana
  • Re: [Open Babel] Substructure searching with multiple molecules Geoffrey Hutchison
• [Open Babel] Pybel calcdesc Matthew Kennedy
  • Re: [Open Babel] Pybel calcdesc Geoffrey Hutchison
  • Re: [Open Babel] Pybel calcdesc Matthew Kennedy
  • Re: [Open Babel] Pybel calcdesc Stefano Forli
  • Re: [Open Babel] Pybel calcdesc Rafel via OpenBabel-discuss
• [Open Babel] Problem with pybel or python David van der Spoel
  • Re: [Open Babel] Problem with pybel or python Noel O'Boyle
  • Re: [Open Babel] Problem with pybel or python Noel O'Boyle
• [Open Babel] Pybel attribute error Kohsei Tsuji
  • Re: [Open Babel] Pybel attribute error Noel O'Boyle
• [Open Babel] Pdbqt output missing protein side chains David van der Spoel
  • Re: [Open Babel] Pdbqt output missing protein side chains Geoffrey Hutchison
  • Re: [Open Babel] Pdbqt output missing protein side chains Stefano Forli
  • Re: [Open Babel] Pdbqt output missing protein side chains David van der Spoel
• [Open Babel] "b" option in INOPTIONS in python devw
  • Re: [Open Babel] "b" option in INOPTIONS in python Noel O'Boyle
  • Re: [Open Babel] "b" option in INOPTIONS in python devw
  • Re: [Open Babel] "b" option in INOPTIONS in python devw
  • Re: [Open Babel] "b" option in INOPTIONS in python Chris Morley
• [Open Babel] NSIS installation error Walid El-Sharoud
• [Open Babel] Put atoms of target molecule in same order as reference CodyA
  • Re: [Open Babel] Put atoms of target molecule in same order as reference Noel O'Boyle
  • Re: [Open Babel] Put atoms of target molecule in same order as reference CodyA
  • Re: [Open Babel] Put atoms of target molecule in same order as reference Geoffrey Hutchison
  • Re: [Open Babel] Put atoms of target molecule in same order as reference Noel O'Boyle
  • Re: [Open Babel] Put atoms of target molecule in same order as reference Geoffrey Hutchison
• [Open Babel] NSIS Error Walid El-Sharoud
• [Open Babel] Website down? Xianghai Sheng
  • Re: [Open Babel] Website down? Geoffrey Hutchison
• [Open Babel] modify molecules through internal coordinates Xianghai Sheng
  • Re: [Open Babel] modify molecules through internal coordinates Geoffrey Hutchison
  • Re: [Open Babel] modify molecules through internal coordinates Xianghai Sheng
• [Open Babel] Pybel: smi is not a recognised Open Babel format Oliver Stueker
  • Re: [Open Babel] Pybel: smi is not a recognised Open Babel format Oliver Stueker
  • Re: [Open Babel] Pybel: smi is not a recognised Open Babel format Noel O'Boyle
  • Re: [Open Babel] Pybel: smi is not a recognised Open Babel format Stefano Forli
  • Re: [Open Babel] Pybel: smi is not a recognised Open Babel format Stefano Forli
• [Open Babel] Encoding error: python-openbabel/pybel Keiron O'Shea [keo7]
  • Re: [Open Babel] Encoding error: python-openbabel/pybel Noel O'Boyle
• [Open Babel] Can I get force field gradient using openbabel or pybel? xh s
• [Open Babel] Error when doing SDF -> XYZ -> SDF laetis69003
• [Open Babel] OpenSMARTS specification (?) Miguel Quirós Olozábal
  • Re: [Open Babel] OpenSMARTS specification (?) Noel O'Boyle
  • Re: [Open Babel] OpenSMARTS specification (?) Miguel Quirós Olozábal
  • Re: [Open Babel] OpenSMARTS specification (?) Craig James
• [Open Babel] Babel on Extreme Systems Nathan Jenkins via OpenBabel-discuss
  • Re: [Open Babel] Babel on Extreme Systems Noel O'Boyle
• [Open Babel] isotopes in graphic formats chubukov
• [Open Babel] FP2 count of fragments bol216
• [Open Babel] Finding the largest induced subfragment Sam Tonddast-Navaei
  • Re: [Open Babel] Finding the largest induced subfragment Andrew Dalke
• [Open Babel] Submolecule from OBMol Maciek Wójcikowski
  • Re: [Open Babel] Submolecule from OBMol Noel O'Boyle
  • Re: [Open Babel] Submolecule from OBMol Maciek Wójcikowski
  • Re: [Open Babel] Submolecule from OBMol Maciek Wójcikowski
  • Re: [Open Babel] Submolecule from OBMol Andrew Dalke
  • Re: [Open Babel] Submolecule from OBMol Andrew Dalke
  • Re: [Open Babel] Submolecule from OBMol Maciek Wójcikowski
  • Re: [Open Babel] Submolecule from OBMol Maciek Wójcikowski
  • Re: [Open Babel] Submolecule from OBMol Geoffrey Hutchison
  • Re: [Open Babel] Submolecule from OBMol Geoffrey Hutchison
  • Re: [Open Babel] Submolecule from OBMol Noel O'Boyle
• [Open Babel] Is it possible to support numpy arrays in the python module? Davide Olianas
  • Re: [Open Babel] Is it possible to support numpy arrays in the python module? Noel O'Boyle
• [Open Babel] Adding Hydrogens Christopher Beeler
  • Re: [Open Babel] Adding Hydrogens Noel O'Boyle
  • Re: [Open Babel] Adding Hydrogens Geoffrey Hutchison
• [Open Babel] install error Saman Salike
  • Re: [Open Babel] install error Noel O'Boyle
  • Re: [Open Babel] install error Noel O'Boyle
• [Open Babel] InChI Question Hendrik Vennekate
  • Re: [Open Babel] InChI Question Noel O'Boyle
  • Re: [Open Babel] InChI Question Hendrik Vennekate
  • Re: [Open Babel] InChI Question Noel O'Boyle
  • Re: [Open Babel] InChI Question Hendrik Vennekate
  • Re: [Open Babel] InChI Question Hendrik Vennekate
  • Re: [Open Babel] InChI Question Noel O'Boyle
• [Open Babel] how to use CMAKE_PREFIX_PATH with openbabel Davide Olianas
  • Re: [Open Babel] how to use CMAKE_PREFIX_PATH with openbabel Noel O'Boyle
  • Re: [Open Babel] how to use CMAKE_PREFIX_PATH with openbabel Davide Olianas
  • Re: [Open Babel] how to use CMAKE_PREFIX_PATH with openbabel Geoffrey Hutchison

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