openbabel-discuss  

Messages by Thread

• [Open Babel] Hide "Open Babel Error" error messages in openbabel/python theokindb
  • Re: [Open Babel] Hide "Open Babel Error" error messages in openbabel/python Noel O'Boyle
  • Re: [Open Babel] Hide "Open Babel Error" error messages in openbabel/python Noel O'Boyle
  • Re: [Open Babel] Hide "Open Babel Error" error messages in openbabel/python Chris Schleiermacher
• [Open Babel] Adding Hydrogen During Confab Kevin Skinner
  • Re: [Open Babel] Adding Hydrogen During Confab Noel O'Boyle
  • Re: [Open Babel] Adding Hydrogen During Confab Kevin Skinner
  • Re: [Open Babel] Adding Hydrogen During Confab Noel O'Boyle
  • Re: [Open Babel] Adding Hydrogen During Confab Kevin Skinner
  • Re: [Open Babel] Adding Hydrogen During Confab Noel O'Boyle
  • Re: [Open Babel] Adding Hydrogen During Confab Kevin Skinner
  • Re: [Open Babel] Adding Hydrogen During Confab Noel O'Boyle
• [Open Babel] Library not loaded Chris Swain via OpenBabel-discuss
  • Re: [Open Babel] Library not loaded Francois Berenger
  • Re: [Open Babel] Library not loaded Noel O'Boyle
  • Re: [Open Babel] Library not loaded Bollinger, John C via OpenBabel-discuss
• [Open Babel] Generating 3D mol2 files for virtual screening Francesca Magarotto - francesca.magarot...@studio.unibo.it
• [Open Babel] Lost REMARK NAME when convert sdf to mol2 or pdbqt Jiali Wang
  • [Open Babel] Lost REMARK NAME when convert sdf to mol2 or pdbqt Jiali Wang
• [Open Babel] pdb to mol2 bonding Richard Gillilan
  • Re: [Open Babel] pdb to mol2 bonding Francois Berenger
  • Re: [Open Babel] pdb to mol2 bonding Richard Gillilan
• [Open Babel] Formal charge perception and protonation Stefano Forli
• [Open Babel] Failed to kekulize aromatic bonds in OBMol::PerceiveBondOrders David van der Spoel
  • Re: [Open Babel] Failed to kekulize aromatic bonds in OBMol::PerceiveBondOrders David van der Spoel
• [Open Babel] Turn off adding hydrogens David van der Spoel
  • Re: [Open Babel] Turn off adding hydrogens David van der Spoel
  • Re: [Open Babel] Turn off adding hydrogens Noel O'Boyle
  • Re: [Open Babel] Turn off adding hydrogens David van der Spoel
• [Open Babel] inquiries about installation Li, Xiaolei
  • Re: [Open Babel] inquiries about installation Fredrik Wallner
  • Re: [Open Babel] inquiries about installation Li, Xiaolei
• [Open Babel] Converting SDF to PDBQT using OpenBabel Roy Batty
  • Re: [Open Babel] Converting SDF to PDBQT using OpenBabel Francois Berenger
  • Re: [Open Babel] Converting SDF to PDBQT using OpenBabel Stefano Forli
• [Open Babel] Openbabel Mac install Brian Levandowski
  • Re: [Open Babel] Openbabel Mac install Francois Berenger
• [Open Babel] Converting pdbqt to sdf Eduardo Mayo
  • Re: [Open Babel] Converting pdbqt to sdf Maciek Wójcikowski
  • [Open Babel] If someone know how to migrate en OpenBabel-2.0 cmake project to OpenBabel-3.0.0 ... Francois Berenger
• [Open Babel] How can I keep atom labels in the output PDB 邵乾真
  • Re: [Open Babel] How can I keep atom labels in the output PDB Henrique M. Cezar
• [Open Babel] Conformer search including hydrogen bonds on peroxy groups, hydrazines, nitrates and nitrites Minwegen, Heiko
• [Open Babel] XYZ Atom Order Matt Bone
  • Re: [Open Babel] XYZ Atom Order Noel O'Boyle
  • Re: [Open Babel] XYZ Atom Order Peter Jarowski
• [Open Babel] Please remove me from this email group Peter Sullivan
• [Open Babel] Shape-it Chris Swain via OpenBabel-discuss
• [Open Babel] Constraint Failure in DiverseConfGen Alexander Epstein
• [Open Babel] Prevent warning messages (Python, OB 3.1.0) Stefano Forli
  • Re: [Open Babel] Prevent warning messages (Python, OB 3.1.0) Noel O'Boyle
  • Re: [Open Babel] Prevent warning messages (Python, OB 3.1.0) Stefano Forli
• [Open Babel] is there a seed in obabel? Antonio Jesús Banegas Luna
  • Re: [Open Babel] is there a seed in obabel? Pedro Lacerda
• [Open Babel] problem installing python bindings Rita Ortega
  • Re: [Open Babel] problem installing python bindings Noel O'Boyle
• [Open Babel] 3D structure generation Chris Swain via OpenBabel-discuss
• [Open Babel] mol.EndModify() and upgrade to ob3.0 Dürr Simon Leonard
  • Re: [Open Babel] mol.EndModify() and upgrade to ob3.0 Noel O'Boyle
  • Re: [Open Babel] mol.EndModify() and upgrade to ob3.0 Dürr Simon Leonard
• [Open Babel] How to disable output stream in openbabel library? Wang, Jiyao (NIH/NLM/NCBI) [E] via OpenBabel-discuss
  • Re: [Open Babel] How to disable output stream in openbabel library? Craig James
  • Re: [Open Babel] How to disable output stream in openbabel library? Wang, Jiyao (NIH/NLM/NCBI) [E] via OpenBabel-discuss
  • Re: [Open Babel] How to disable output stream in openbabel library? Craig James
  • Re: [Open Babel] How to disable output stream in openbabel library? Wang, Jiyao (NIH/NLM/NCBI) [E] via OpenBabel-discuss
• [Open Babel] Identification of diastereotopic centers Stefano Forli
• [Open Babel] How to determine a compound is a flavonoid? Peng Yu
  • Re: [Open Babel] How to determine a compound is a flavonoid? Stefano Forli
• [Open Babel] Chirality perception Stefano Forli
  • [Open Babel] Chirality perception Stefano Forli
  • Re: [Open Babel] Chirality perception Stefano Forli
  • Re: [Open Babel] Chirality perception Noel O'Boyle
  • Re: [Open Babel] Chirality perception Stefano Forli
• [Open Babel] Perceive bonds using different threshold Henrique M. Cezar
• [Open Babel] Failed to kekulize aromatic bonds | structure building Lukas Pravda
  • Re: [Open Babel] Failed to kekulize aromatic bonds | structure building Noel O'Boyle
  • Re: [Open Babel] Failed to kekulize aromatic bonds | structure building Lukas Pravda
  • Re: [Open Babel] Failed to kekulize aromatic bonds | structure building Noel O'Boyle
• [Open Babel] No module named 'openbabel' Avdi Salem
• [Open Babel] chemfp 1.6 and 3.4 releases Andrew Dalke
  • Re: [Open Babel] chemfp 1.6 and 3.4 releases Andrew Dalke
• [Open Babel] Python scripts, Open Babel and SMOG output C Anthony Lewis
  • Re: [Open Babel] Python scripts, Open Babel and SMOG output dmaziuk via OpenBabel-discuss
  • Re: [Open Babel] Python scripts, Open Babel and SMOG output Noel O'Boyle
• [Open Babel] Determining Chirality in sdf files Clinton Qin
• [Open Babel] obabel genetic does not sample amide bonds MD Simulation
• [Open Babel] Convert smiles to a 2D chemical structure using python module openbabel Yonghui Dong
• [Open Babel] Openbabel and Python 3.8 MD Simulation
  • Re: [Open Babel] Openbabel and Python 3.8 Noel O'Boyle
  • Re: [Open Babel] Openbabel and Python 3.8 MD Simulation
  • Re: [Open Babel] Openbabel and Python 3.8 Noel O'Boyle
  • Re: [Open Babel] Openbabel and Python 3.8 Hongyi Zhao
  • Re: [Open Babel] Openbabel and Python 3.8 Noel O'Boyle
• [Open Babel] Babel not recognised Tanya Jaiswal
  • Re: [Open Babel] Babel not recognised Noel O'Boyle
• [Open Babel] SMI to SVG Issues Peter Jarowski
• [Open Babel] installing and importing openbabel Beliz Sertcan
  • Re: [Open Babel] installing and importing openbabel Weise, David
  • Re: [Open Babel] installing and importing openbabel Noel O'Boyle
• [Open Babel] Unable to Install Openbabel 3.0 on Win10 Alex Jacob Hale
• [Open Babel] conformer generation with constrained core Pavel Polishchuk
• [Open Babel] cmake problems Weise, David
  • Re: [Open Babel] cmake problems Noel O'Boyle
  • Re: [Open Babel] cmake problems Weise, David
• [Open Babel] aromaticity depends on atom order in PDB file Michel Sanner
• [Open Babel] obminimize stop criteria Marco Di Gennaro (TME)
• [Open Babel] Mangled 3D molecule after using Builder leifepeterson
• [Open Babel] parsing FASTA Andrew Dalke
• [Open Babel] compiling python bindings for obabel 3.0 Bennion, Brian via OpenBabel-discuss
  • Re: [Open Babel] compiling python bindings for obabel 3.0 Noel O'Boyle
  • Re: [Open Babel] compiling python bindings for obabel 3.0 Bennion, Brian via OpenBabel-discuss
  • Re: [Open Babel] compiling python bindings for obabel 3.0 Noel O'Boyle
• Re: [Open Babel] OpenBabel-discuss Digest, Vol 167, Issue 10 Bennion, Brian via OpenBabel-discuss
  • Re: [Open Babel] OpenBabel-discuss Digest, Vol 167, Issue 10 Noel O'Boyle
  • Re: [Open Babel] OpenBabel-discuss Digest, Vol 167, Issue 10 Francois Berenger
  • Re: [Open Babel] OpenBabel-discuss Digest, Vol 167, Issue 10 Jean-Marc Nuzillard
• [Open Babel] OpenBabelGUI already installed but do not opened. so what the problem.? Muhammad Ali
• [Open Babel] Structure size scaling in 2D depiction Bakary N'tji Diallo
• [Open Babel] Operating on multi molecule sdf files Bennion, Brian via OpenBabel-discuss
  • Re: [Open Babel] Operating on multi molecule sdf files Noel O'Boyle
  • Re: [Open Babel] Operating on multi molecule sdf files Geoffrey Hutchison
• [Open Babel] Poor CML to LMPDAT Conversion ntiwari
  • Re: [Open Babel] Poor CML to LMPDAT Conversion Geoffrey Hutchison
• [Open Babel] read molecules from xyz files and merge them Marco Di Gennaro (TME)
  • Re: [Open Babel] read molecules from xyz files and merge them Noel O'Boyle
  • Re: [Open Babel] read molecules from xyz files and merge them Marco Di Gennaro (TME)
  • Re: [Open Babel] read molecules from xyz files and merge them Geoffrey Hutchison
  • Re: [Open Babel] read molecules from xyz files and merge them Noel O'Boyle
  • [Open Babel] read molecules from xyz files and merge them mdigennaro
  • Re: [Open Babel] read molecules from xyz files and merge them Marco Di Gennaro (TME)
• [Open Babel] Deprecated atom.IsHydrogen, atom.IsCarbon tests in OB.Net 3.0.0 leifepeterson
• [Open Babel] OB.Net: Upgrade from 2.4.1 to 3.0.0 [ errors for atom.IsHydrogen, atom.IsCarbon, Mol.Kekulize() ] leifepeterson
• [Open Babel] Cannot set up Force Field leifepeterson
• [Open Babel] Minimization with MMF94 not working (GAFF and GCHEMICAL are however) leifepeterson
• Re: [Open Babel] compiling openbabel3 on Ubuntu 18.04 Thomas
  • Re: [Open Babel] compiling openbabel3 on Ubuntu 18.04 Noel O'Boyle
• [Open Babel] building openbabel-3.0.0 with python 3 bindings on Ubuntu 18.04 Thomas
  • Re: [Open Babel] building openbabel-3.0.0 with python 3 bindings on Ubuntu 18.04 Thomas
• Re: [Open Babel] [OpenBabel-Devel] If someone had time on their hands Chris Swain via OpenBabel-discuss
  • Re: [Open Babel] [OpenBabel-Devel] If someone had time on their hands Rudy Richardson
  • Re: [Open Babel] [OpenBabel-Devel] If someone had time on their hands Chris Swain via OpenBabel-discuss
• [Open Babel] If someone had time on their hands (now) … Geoffrey Hutchison
  • Re: [Open Babel] [OpenBabel-Devel] If someone had time on their hands (now) … Stefano Forli
• [Open Babel] open babel help hawzhin ismael
• [Open Babel] New release of iBabel Chris Swain via OpenBabel-discuss
• [Open Babel] How to deal with .mol2 files? Peng Yu
  • Re: [Open Babel] How to deal with .mol2 files? Rudy Richardson
  • Re: [Open Babel] How to deal with .mol2 files? Amanda Loshbaugh
  • Re: [Open Babel] How to deal with .mol2 files? Tim Dudgeon
• [Open Babel] How to convert inchikey to other formats? Peng Yu
  • Re: [Open Babel] How to convert inchikey to other formats? Rudy Richardson
  • Re: [Open Babel] How to convert inchikey to other formats? Francois Berenger
  • Re: [Open Babel] How to convert inchikey to other formats? Geoffrey Hutchison
  • Re: [Open Babel] How to convert inchikey to other formats? Peng Yu
  • Re: [Open Babel] How to convert inchikey to other formats? dmaziuk via OpenBabel-discuss
  • Re: [Open Babel] How to convert inchikey to other formats? Peng Yu
• [Open Babel] How to convert smiles to inchikey? Peng Yu
  • Re: [Open Babel] How to convert smiles to inchikey? Rudy Richardson
• [Open Babel] obabel "-h" option Puck Elisabeth van Gerwen
• [Open Babel] Filter options Chris Swain via OpenBabel-discuss
  • Re: [Open Babel] Filter options Noel O'Boyle
• [Open Babel] Convert spectrophore Euclidean distances to similarity coefficients? Rudy Richardson
  • Re: [Open Babel] Convert spectrophore Euclidean distances to similarity coefficients? Rudy Richardson
• [Open Babel] Compute Tanimoto coefficients from Spectrophore fingerprints? Rudy Richardson
  • Re: [Open Babel] Compute Tanimoto coefficients from Spectrophore fingerprints? Rudy Richardson
  • Re: [Open Babel] Compute Tanimoto coefficients from Spectrophore fingerprints? Geoffrey Hutchison
  • Re: [Open Babel] Compute Tanimoto coefficients from Spectrophore fingerprints? Chris Swain via OpenBabel-discuss
  • Re: [Open Babel] Compute Tanimoto coefficients from Spectrophore fingerprints? Rudy Richardson
  • Re: [Open Babel] Compute Tanimoto coefficients from Spectrophore fingerprints? Chris Swain via OpenBabel-discuss
  • Re: [Open Babel] Compute Tanimoto coefficients from Spectrophore fingerprints? Rudy Richardson
  • Re: [Open Babel] Compute Tanimoto coefficients from Spectrophore fingerprints? Bakary N'tji Diallo
  • Re: [Open Babel] Compute Tanimoto coefficients from Spectrophore fingerprints? Rudy Richardson
  • Re: [Open Babel] Compute Tanimoto coefficients from Spectrophore fingerprints? Bakary N'tji Diallo
  • Re: [Open Babel] Compute Tanimoto coefficients from Spectrophore fingerprints? Rudy Richardson
  • Re: [Open Babel] Compute Tanimoto coefficients from Spectrophore fingerprints? Rudy Richardson
  • Re: [Open Babel] Compute Tanimoto coefficients from Spectrophore fingerprints? Bakary N'tji Diallo
  • Re: [Open Babel] Compute Tanimoto coefficients from Spectrophore fingerprints? Rudy Richardson
• [Open Babel] obspectrophore Chris Swain via OpenBabel-discuss
  • Re: [Open Babel] obspectrophore Francois Berenger
  • Re: [Open Babel] obspectrophore Bakary N'tji Diallo
• [Open Babel] `pip install openbabel' won't install the lastest version of openbabel. Hongyi Zhao
• [Open Babel] How to install the openbabel python-binding into virutalenv's site-package directory? Hongyi Zhao
• [Open Babel] 2D or 3D Chris Swain via OpenBabel-discuss
  • Re: [Open Babel] 2D or 3D Amanda Loshbaugh
  • Re: [Open Babel] 2D or 3D Chris Swain via OpenBabel-discuss
• [Open Babel] Using Iterators in Python bkp via OpenBabel-discuss
• [Open Babel] How to install openbabel on Mac OS X? Peng Yu
  • Re: [Open Babel] How to install openbabel on Mac OS X? Geoffrey Hutchison
• [Open Babel] Kernel crashes when adding too much atoms with OB julio ortiz
• [Open Babel] Other ob tools Chris Swain via OpenBabel-discuss
  • Re: [Open Babel] Other ob tools Noel O'Boyle
  • Re: [Open Babel] Other ob tools Pedro Lacerda
  • Re: [Open Babel] Other ob tools Dmitri Maziuk via OpenBabel-discuss
  • Re: [Open Babel] Other ob tools Chris Swain via OpenBabel-discuss
  • Re: [Open Babel] Other ob tools Noel O'Boyle
  • Re: [Open Babel] Other ob tools Chris Swain via OpenBabel-discuss
  • Re: [Open Babel] Other ob tools Francois Berenger
• [Open Babel] Problems deleting a OBMol object Alessandro S. Nascimento
  • Re: [Open Babel] Problems deleting a OBMol object Noel O'Boyle
  • Re: [Open Babel] Problems deleting a OBMol object Alessandro S. Nascimento

• Earlier messages
• Later messages