openbabel-discuss

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2021/08/26 [Open Babel] Validating a SMILES string theokindb
2021/08/26 Re: [Open Babel] Hide "Open Babel Error" error messages in openbabel/python Noel O'Boyle
2021/08/26 Re: [Open Babel] Hide "Open Babel Error" error messages in openbabel/python Noel O'Boyle
2021/08/26 [Open Babel] Hide "Open Babel Error" error messages in openbabel/python theokindb
2021/08/23 Re: [Open Babel] Adding Hydrogen During Confab Noel O'Boyle
2021/08/23 Re: [Open Babel] Adding Hydrogen During Confab Kevin Skinner
2021/08/23 Re: [Open Babel] Adding Hydrogen During Confab Noel O'Boyle
2021/08/18 Re: [Open Babel] Adding Hydrogen During Confab Kevin Skinner
2021/08/18 Re: [Open Babel] Adding Hydrogen During Confab Kevin Skinner
2021/08/18 Re: [Open Babel] Adding Hydrogen During Confab Noel O'Boyle
2021/08/18 Re: [Open Babel] Adding Hydrogen During Confab Noel O'Boyle
2021/08/18 [Open Babel] Adding Hydrogen During Confab Kevin Skinner
2021/08/17 Re: [Open Babel] Library not loaded Bollinger, John C via OpenBabel-discuss
2021/08/16 Re: [Open Babel] Library not loaded Noel O'Boyle
2021/08/16 Re: [Open Babel] Library not loaded Francois Berenger
2021/08/12 [Open Babel] Library not loaded Chris Swain via OpenBabel-discuss
2021/07/27 [Open Babel] Generating 3D mol2 files for virtual screening Francesca Magarotto - francesca.magarot...@studio.unibo.it
2021/07/15 [Open Babel] Lost REMARK NAME when convert sdf to mol2 or pdbqt Jiali Wang
2021/07/12 [Open Babel] Lost REMARK NAME when convert sdf to mol2 or pdbqt Jiali Wang
2021/07/12 Re: [Open Babel] pdb to mol2 bonding Richard Gillilan
2021/07/12 Re: [Open Babel] pdb to mol2 bonding Francois Berenger
2021/07/09 [Open Babel] pdb to mol2 bonding Richard Gillilan
2021/05/04 [Open Babel] Formal charge perception and protonation Stefano Forli
2021/05/01 Re: [Open Babel] Failed to kekulize aromatic bonds in OBMol::PerceiveBondOrders David van der Spoel
2021/05/01 [Open Babel] Failed to kekulize aromatic bonds in OBMol::PerceiveBondOrders David van der Spoel
2021/04/25 Re: [Open Babel] Turn off adding hydrogens David van der Spoel
2021/04/25 Re: [Open Babel] Turn off adding hydrogens Noel O'Boyle
2021/04/25 Re: [Open Babel] Turn off adding hydrogens David van der Spoel
2021/04/25 [Open Babel] Turn off adding hydrogens David van der Spoel
2021/04/21 Re: [Open Babel] inquiries about installation Li, Xiaolei
2021/04/21 Re: [Open Babel] inquiries about installation Fredrik Wallner
2021/04/21 [Open Babel] inquiries about installation Li, Xiaolei
2021/04/19 Re: [Open Babel] Converting SDF to PDBQT using OpenBabel Stefano Forli
2021/04/18 Re: [Open Babel] Converting SDF to PDBQT using OpenBabel Francois Berenger
2021/04/17 [Open Babel] Converting SDF to PDBQT using OpenBabel Roy Batty
2021/04/14 [Open Babel] If someone know how to migrate en OpenBabel-2.0 cmake project to OpenBabel-3.0.0 ... Francois Berenger
2021/03/31 Re: [Open Babel] Openbabel Mac install Francois Berenger
2021/03/22 [Open Babel] Openbabel Mac install Brian Levandowski
2021/03/11 Re: [Open Babel] Converting pdbqt to sdf Maciek Wójcikowski
2021/03/11 [Open Babel] Converting pdbqt to sdf Eduardo Mayo
2021/02/25 Re: [Open Babel] How can I keep atom labels in the output PDB Henrique M. Cezar
2021/02/25 [Open Babel] How can I keep atom labels in the output PDB 邵乾真
2021/02/22 [Open Babel] Conformer search including hydrogen bonds on peroxy groups, hydrazines, nitrates and nitrites Minwegen, Heiko
2021/02/04 Re: [Open Babel] XYZ Atom Order Peter Jarowski
2021/02/04 Re: [Open Babel] XYZ Atom Order Noel O'Boyle
2021/02/04 [Open Babel] XYZ Atom Order Matt Bone
2021/01/23 [Open Babel] Please remove me from this email group Peter Sullivan
2021/01/23 [Open Babel] Shape-it Chris Swain via OpenBabel-discuss
2021/01/20 [Open Babel] Constraint Failure in DiverseConfGen Alexander Epstein
2020/12/26 Re: [Open Babel] Prevent warning messages (Python, OB 3.1.0) Stefano Forli
2020/12/19 Re: [Open Babel] Prevent warning messages (Python, OB 3.1.0) Noel O'Boyle
2020/12/18 [Open Babel] Prevent warning messages (Python, OB 3.1.0) Stefano Forli
2020/12/03 Re: [Open Babel] problem installing python bindings Noel O'Boyle
2020/12/02 Re: [Open Babel] is there a seed in obabel? Pedro Lacerda
2020/12/02 [Open Babel] is there a seed in obabel? Antonio Jesús Banegas Luna
2020/12/01 [Open Babel] problem installing python bindings Rita Ortega
2020/11/04 Re: [Open Babel] mol.EndModify() and upgrade to ob3.0 Dürr Simon Leonard
2020/10/30 [Open Babel] 3D structure generation Chris Swain via OpenBabel-discuss
2020/10/17 Re: [Open Babel] mol.EndModify() and upgrade to ob3.0 Noel O'Boyle
2020/10/15 [Open Babel] mol.EndModify() and upgrade to ob3.0 Dürr Simon Leonard
2020/10/12 Re: [Open Babel] Chirality perception Stefano Forli
2020/10/12 Re: [Open Babel] Chirality perception Noel O'Boyle
2020/10/12 Re: [Open Babel] Chirality perception Stefano Forli
2020/10/10 [Open Babel] Chirality perception Stefano Forli
2020/09/02 Re: [Open Babel] How to disable output stream in openbabel library? Wang, Jiyao (NIH/NLM/NCBI) [E] via OpenBabel-discuss
2020/08/29 Re: [Open Babel] How to disable output stream in openbabel library? Craig James
2020/08/29 Re: [Open Babel] How to disable output stream in openbabel library? Craig James
2020/08/29 Re: [Open Babel] How to disable output stream in openbabel library? Wang, Jiyao (NIH/NLM/NCBI) [E] via OpenBabel-discuss
2020/08/29 [Open Babel] How to disable output stream in openbabel library? Wang, Jiyao (NIH/NLM/NCBI) [E] via OpenBabel-discuss
2020/07/30 [Open Babel] Identification of diastereotopic centers Stefano Forli
2020/07/30 Re: [Open Babel] How to determine a compound is a flavonoid? Stefano Forli
2020/07/25 [Open Babel] How to determine a compound is a flavonoid? Peng Yu
2020/07/16 [Open Babel] Chirality perception Stefano Forli
2020/07/16 [Open Babel] Perceive bonds using different threshold Henrique M. Cezar
2020/07/14 Re: [Open Babel] Failed to kekulize aromatic bonds | structure building Noel O'Boyle
2020/07/14 Re: [Open Babel] Failed to kekulize aromatic bonds | structure building Lukas Pravda
2020/07/14 Re: [Open Babel] Failed to kekulize aromatic bonds | structure building Noel O'Boyle
2020/07/14 [Open Babel] Failed to kekulize aromatic bonds | structure building Lukas Pravda
2020/07/11 [Open Babel] No module named 'openbabel' Avdi Salem
2020/06/25 Re: [Open Babel] chemfp 1.6 and 3.4 releases Andrew Dalke
2020/06/25 [Open Babel] chemfp 1.6 and 3.4 releases Andrew Dalke
2020/06/21 Re: [Open Babel] Python scripts, Open Babel and SMOG output Noel O'Boyle
2020/06/19 Re: [Open Babel] Python scripts, Open Babel and SMOG output dmaziuk via OpenBabel-discuss
2020/06/19 [Open Babel] Python scripts, Open Babel and SMOG output C Anthony Lewis
2020/06/01 [Open Babel] Determining Chirality in sdf files Clinton Qin
2020/05/29 [Open Babel] obabel genetic does not sample amide bonds MD Simulation
2020/05/26 Re: [Open Babel] Babel not recognised Noel O'Boyle
2020/05/26 Re: [Open Babel] Openbabel and Python 3.8 Noel O'Boyle
2020/05/26 Re: [Open Babel] Openbabel and Python 3.8 Hongyi Zhao
2020/05/26 Re: [Open Babel] Openbabel and Python 3.8 Noel O'Boyle
2020/05/26 Re: [Open Babel] Openbabel and Python 3.8 MD Simulation
2020/05/26 [Open Babel] Convert smiles to a 2D chemical structure using python module openbabel Yonghui Dong
2020/05/26 Re: [Open Babel] Openbabel and Python 3.8 Noel O'Boyle
2020/05/25 [Open Babel] Openbabel and Python 3.8 MD Simulation
2020/05/25 [Open Babel] Babel not recognised Tanya Jaiswal
2020/05/18 [Open Babel] SMI to SVG Issues Peter Jarowski
2020/05/17 Re: [Open Babel] installing and importing openbabel Noel O'Boyle
2020/05/15 Re: [Open Babel] installing and importing openbabel Weise, David
2020/05/15 [Open Babel] installing and importing openbabel Beliz Sertcan
2020/04/28 [Open Babel] Unable to Install Openbabel 3.0 on Win10 Alex Jacob Hale
2020/04/23 [Open Babel] conformer generation with constrained core Pavel Polishchuk
2020/04/23 Re: [Open Babel] cmake problems Weise, David
2020/04/23 Re: [Open Babel] cmake problems Noel O'Boyle
2020/04/22 [Open Babel] cmake problems Weise, David
2020/04/21 Re: [Open Babel] OpenBabel-discuss Digest, Vol 167, Issue 10 Jean-Marc Nuzillard
2020/04/20 [Open Babel] aromaticity depends on atom order in PDB file Michel Sanner
2020/04/20 [Open Babel] obminimize stop criteria Marco Di Gennaro (TME)
2020/04/20 Re: [Open Babel] compiling python bindings for obabel 3.0 Noel O'Boyle
2020/04/18 [Open Babel] Mangled 3D molecule after using Builder leifepeterson
2020/04/17 [Open Babel] parsing FASTA Andrew Dalke
2020/04/16 Re: [Open Babel] OpenBabel-discuss Digest, Vol 167, Issue 10 Francois Berenger
2020/04/16 Re: [Open Babel] compiling python bindings for obabel 3.0 Bennion, Brian via OpenBabel-discuss
2020/04/16 Re: [Open Babel] compiling python bindings for obabel 3.0 Noel O'Boyle
2020/04/16 [Open Babel] compiling python bindings for obabel 3.0 Bennion, Brian via OpenBabel-discuss
2020/04/16 Re: [Open Babel] OpenBabel-discuss Digest, Vol 167, Issue 10 Noel O'Boyle
2020/04/15 Re: [Open Babel] OpenBabel-discuss Digest, Vol 167, Issue 10 Bennion, Brian via OpenBabel-discuss
2020/04/15 [Open Babel] OpenBabelGUI already installed but do not opened. so what the problem.? Muhammad Ali
2020/04/14 [Open Babel] Structure size scaling in 2D depiction Bakary N'tji Diallo
2020/04/14 Re: [Open Babel] Operating on multi molecule sdf files Geoffrey Hutchison
2020/04/14 Re: [Open Babel] Operating on multi molecule sdf files Noel O'Boyle
2020/04/13 [Open Babel] Operating on multi molecule sdf files Bennion, Brian via OpenBabel-discuss
2020/04/10 Re: [Open Babel] read molecules from xyz files and merge them Marco Di Gennaro (TME)
2020/04/10 Re: [Open Babel] read molecules from xyz files and merge them Noel O'Boyle
2020/04/09 Re: [Open Babel] read molecules from xyz files and merge them Geoffrey Hutchison
2020/04/09 Re: [Open Babel] Poor CML to LMPDAT Conversion Geoffrey Hutchison
2020/04/09 Re: [Open Babel] read molecules from xyz files and merge them Marco Di Gennaro (TME)
2020/04/09 [Open Babel] Poor CML to LMPDAT Conversion ntiwari
2020/04/09 Re: [Open Babel] read molecules from xyz files and merge them Noel O'Boyle
2020/04/09 [Open Babel] read molecules from xyz files and merge them mdigennaro
2020/04/08 [Open Babel] read molecules from xyz files and merge them Marco Di Gennaro (TME)
2020/04/05 [Open Babel] Deprecated atom.IsHydrogen, atom.IsCarbon tests in OB.Net 3.0.0 leifepeterson
2020/04/05 [Open Babel] OB.Net: Upgrade from 2.4.1 to 3.0.0 [ errors for atom.IsHydrogen, atom.IsCarbon, Mol.Kekulize() ] leifepeterson
2020/04/05 [Open Babel] Cannot set up Force Field leifepeterson
2020/04/05 [Open Babel] Minimization with MMF94 not working (GAFF and GCHEMICAL are however) leifepeterson
2020/04/05 Re: [Open Babel] compiling openbabel3 on Ubuntu 18.04 Noel O'Boyle
2020/04/02 Re: [Open Babel] compiling openbabel3 on Ubuntu 18.04 Thomas
2020/04/02 Re: [Open Babel] building openbabel-3.0.0 with python 3 bindings on Ubuntu 18.04 Thomas
2020/04/02 [Open Babel] building openbabel-3.0.0 with python 3 bindings on Ubuntu 18.04 Thomas
2020/03/29 Re: [Open Babel] How to deal with .mol2 files? Tim Dudgeon
2020/03/29 Re: [Open Babel] Filter options Noel O'Boyle
2020/03/27 Re: [Open Babel] [OpenBabel-Devel] If someone had time on their hands Chris Swain via OpenBabel-discuss
2020/03/27 Re: [Open Babel] [OpenBabel-Devel] If someone had time on their hands Rudy Richardson
2020/03/27 Re: [Open Babel] [OpenBabel-Devel] If someone had time on their hands Chris Swain via OpenBabel-discuss
2020/03/26 Re: [Open Babel] [OpenBabel-Devel] If someone had time on their hands (now) … Stefano Forli
2020/03/26 [Open Babel] If someone had time on their hands (now) … Geoffrey Hutchison
2020/03/25 Re: [Open Babel] How to convert inchikey to other formats? Peng Yu
2020/03/25 [Open Babel] open babel help hawzhin ismael
2020/03/25 [Open Babel] New release of iBabel Chris Swain via OpenBabel-discuss
2020/03/24 Re: [Open Babel] How to deal with .mol2 files? Amanda Loshbaugh
2020/03/24 Re: [Open Babel] How to deal with .mol2 files? Rudy Richardson
2020/03/24 [Open Babel] How to deal with .mol2 files? Peng Yu
2020/03/24 Re: [Open Babel] How to convert inchikey to other formats? dmaziuk via OpenBabel-discuss
2020/03/23 Re: [Open Babel] How to convert inchikey to other formats? Peng Yu
2020/03/23 Re: [Open Babel] How to convert inchikey to other formats? Geoffrey Hutchison
2020/03/22 Re: [Open Babel] How to convert inchikey to other formats? Francois Berenger
2020/03/22 Re: [Open Babel] How to convert inchikey to other formats? Rudy Richardson
2020/03/22 [Open Babel] How to convert inchikey to other formats? Peng Yu
2020/03/21 Re: [Open Babel] How to convert smiles to inchikey? Rudy Richardson
2020/03/21 [Open Babel] How to convert smiles to inchikey? Peng Yu
2020/03/21 [Open Babel] obabel "-h" option Puck Elisabeth van Gerwen
2020/03/20 [Open Babel] Filter options Chris Swain via OpenBabel-discuss
2020/03/17 Re: [Open Babel] Convert spectrophore Euclidean distances to similarity coefficients? Rudy Richardson
2020/03/17 [Open Babel] Convert spectrophore Euclidean distances to similarity coefficients? Rudy Richardson
2020/03/17 Re: [Open Babel] Compute Tanimoto coefficients from Spectrophore fingerprints? Rudy Richardson
2020/03/17 Re: [Open Babel] Compute Tanimoto coefficients from Spectrophore fingerprints? Bakary N'tji Diallo
2020/03/17 Re: [Open Babel] Compute Tanimoto coefficients from Spectrophore fingerprints? Rudy Richardson
2020/03/17 Re: [Open Babel] Compute Tanimoto coefficients from Spectrophore fingerprints? Rudy Richardson
2020/03/16 Re: [Open Babel] Compute Tanimoto coefficients from Spectrophore fingerprints? Bakary N'tji Diallo
2020/03/16 Re: [Open Babel] Compute Tanimoto coefficients from Spectrophore fingerprints? Rudy Richardson
2020/03/16 Re: [Open Babel] Compute Tanimoto coefficients from Spectrophore fingerprints? Bakary N'tji Diallo
2020/03/16 Re: [Open Babel] Compute Tanimoto coefficients from Spectrophore fingerprints? Rudy Richardson
2020/03/16 Re: [Open Babel] Compute Tanimoto coefficients from Spectrophore fingerprints? Chris Swain via OpenBabel-discuss
2020/03/16 Re: [Open Babel] Compute Tanimoto coefficients from Spectrophore fingerprints? Rudy Richardson
2020/03/16 Re: [Open Babel] Compute Tanimoto coefficients from Spectrophore fingerprints? Chris Swain via OpenBabel-discuss
2020/03/16 Re: [Open Babel] Compute Tanimoto coefficients from Spectrophore fingerprints? Geoffrey Hutchison
2020/03/16 Re: [Open Babel] Compute Tanimoto coefficients from Spectrophore fingerprints? Rudy Richardson
2020/03/16 [Open Babel] Compute Tanimoto coefficients from Spectrophore fingerprints? Rudy Richardson
2020/03/15 Re: [Open Babel] obspectrophore Bakary N'tji Diallo
2020/03/15 Re: [Open Babel] obspectrophore Francois Berenger
2020/03/14 [Open Babel] obspectrophore Chris Swain via OpenBabel-discuss
2020/03/12 Re: [Open Babel] Other ob tools Francois Berenger
2020/03/10 [Open Babel] `pip install openbabel' won't install the lastest version of openbabel. Hongyi Zhao
2020/03/10 [Open Babel] How to install the openbabel python-binding into virutalenv's site-package directory? Hongyi Zhao
2020/03/07 Re: [Open Babel] Problems deleting a OBMol object Alessandro S. Nascimento
2020/03/07 Re: [Open Babel] Problems deleting a OBMol object Geoffrey Hutchison
2020/03/07 Re: [Open Babel] Problems deleting a OBMol object Noel O'Boyle
2020/03/07 Re: [Open Babel] 2D or 3D Amanda Loshbaugh
2020/03/07 Re: [Open Babel] 2D or 3D Chris Swain via OpenBabel-discuss
2020/03/06 [Open Babel] 2D or 3D Chris Swain via OpenBabel-discuss
2020/03/04 Re: [Open Babel] How to install openbabel on Mac OS X? Geoffrey Hutchison
2020/03/04 [Open Babel] Using Iterators in Python bkp via OpenBabel-discuss
2020/03/04 [Open Babel] How to install openbabel on Mac OS X? Peng Yu
2020/03/03 Re: [Open Babel] Other ob tools Chris Swain via OpenBabel-discuss
2020/03/03 Re: [Open Babel] Other ob tools Noel O'Boyle
2020/03/02 Re: [Open Babel] Other ob tools Chris Swain via OpenBabel-discuss
2020/03/02 Re: [Open Babel] Other ob tools Dmitri Maziuk via OpenBabel-discuss
2020/03/02 Re: [Open Babel] Other ob tools Pedro Lacerda
2020/03/02 Re: [Open Babel] Other ob tools Noel O'Boyle
2020/03/02 [Open Babel] Kernel crashes when adding too much atoms with OB julio ortiz
2020/03/02 Re: [Open Babel] First steps with OpenBabel Athanasios Anastasiou