openbabel-discuss

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2025/02/13 Re: [Open Babel] OpenBabel-discuss Digest, Vol 217, Issue 4 Chris Swain via OpenBabel-discuss
2025/02/12 Re: [Open Babel] Errors in file conversion Andrew Dalke
2025/02/12 Re: [Open Babel] Errors in file conversion Noel O'Boyle
2025/02/12 Re: [Open Babel] Errors in file conversion Geoffrey Hutchison
2025/02/12 Re: [Open Babel] Errors in file conversion Chris Swain via OpenBabel-discuss
2025/02/11 [Open Babel] Errors in file conversion Chris Swain via OpenBabel-discuss
2025/02/07 [Open Babel] Mychem v2.0.0 Jerome Pansanel
2024/10/25 [Open Babel] Angle constraints not applied during OBForceField optimization Overstreet, Richard E via OpenBabel-discuss
2024/09/11 Re: [Open Babel] How to get source code for UFF and MMFF84 minimization Andrew Dalke
2024/09/11 [Open Babel] How to get source code for UFF and MMFF84 minimization Srdjan Pusara
2024/07/22 [Open Babel] Errors and problems in 3 D structure generation Raghav, Darpan - (draghav)
2024/05/30 [Open Babel] Openbabel filtering a list of conformers I L
2024/02/27 Re: [Open Babel] Assistance Needed with Modifying Molecules in Python Script Geoffrey Hutchison
2024/02/27 [Open Babel] Assistance Needed with Modifying Molecules in Python Script Álex Balogh via OpenBabel-discuss
2024/01/15 Re: [Open Babel] Custom force field to OB? David van der Spoel
2024/01/15 Re: [Open Babel] Custom force field to OB? Geoffrey Hutchison
2024/01/15 [Open Babel] Custom force field to OB? David van der Spoel
2023/12/08 [Open Babel] How to include names in the output files? Masse
2023/11/13 [Open Babel] Tautomerization Sivani Baskaran via OpenBabel-discuss
2023/11/04 Re: [Open Babel] Errors while Building openbabel Geoffrey Hutchison
2023/11/02 Re: [Open Babel] Errors while Building openbabel Geoffrey Hutchison
2023/11/02 [Open Babel] Errors while Building openbabel Dhruv J
2023/10/24 [Open Babel] Open Babel website Geoffrey Hutchison
2023/09/20 Re: [Open Babel] Desprotonated Molecules Geoffrey Hutchison
2023/09/20 [Open Babel] Desprotonated Molecules María Virginia Chaulet
2023/08/28 [Open Babel] OpenBabel SMILES to XYZ conversion, update Alan Liška
2023/08/24 [Open Babel] Problem adding non-polar hydrogens whilst converting from pdbqt to pdb Anthony Nash via OpenBabel-discuss
2023/08/18 [Open Babel] Openbabel use error during a software runtest Gupta, Tulika
2023/08/16 Re: [Open Babel] OpenBabel SMILES to XYZ conversion Alan Liška
2023/08/10 Re: [Open Babel] Help with "obminimize: cannot read input/output format!" error Geoffrey Hutchison
2023/08/10 [Open Babel] Openbabel compile error Gupta, Tulika
2023/08/10 [Open Babel] Help with "obminimize: cannot read input/output format!" error Lock Meister
2023/08/08 Re: [Open Babel] Openbabel installation error and python version compatibility Geoffrey Hutchison
2023/08/08 [Open Babel] Openbabel installation error and python version compatibility Gupta, Tulika
2023/08/03 Re: [Open Babel] OpenBabel SMILES to XYZ conversion Geoffrey Hutchison
2023/08/03 [Open Babel] OpenBabel SMILES to XYZ conversion Alan Liška
2023/07/31 Re: [Open Babel] problem with pip install Geoffrey Hutchison
2023/07/31 [Open Babel] problem with pip install Tim Dudgeon
2023/07/07 Re: [Open Babel] retain identifier with InChI conversions Noel O'Boyle
2023/07/06 Re: [Open Babel] retain identifier with InChI conversions Francois Berenger
2023/07/05 [Open Babel] retain identifier with InChI conversions Sivani Baskaran via OpenBabel-discuss
2023/07/05 Re: [Open Babel] Issues compiling OpenBabel-2.4.1 on MacOS Chuhong Wang
2023/06/27 Re: [Open Babel] Issues compiling OpenBabel-2.4.1 on MacOS Geoffrey Hutchison
2023/06/08 Re: [Open Babel] Issues compiling OpenBabel-3.1.1 on Linux Alessandro S. Nascimento via OpenBabel-discuss
2023/06/08 Re: [Open Babel] Issues compiling OpenBabel-3.1.1 on Linux Geoffrey Hutchison
2023/06/08 [Open Babel] Issues compiling OpenBabel-3.1.1 on Linux Alessandro S. Nascimento via OpenBabel-discuss
2023/06/08 [Open Babel] ConstruQt Webinar Peter Jarowski
2023/05/28 Re: [Open Babel] 2048 fingerprints Geoffrey Hutchison
2023/05/28 [Open Babel] Openbabel installing problem Pratyajit Mohapatra
2023/05/28 [Open Babel] 2048 fingerprints Covell, David (NIH/NCI) [E] via OpenBabel-discuss
2023/05/18 Re: [Open Babel] unable to read CIF Geoffrey Hutchison
2023/05/18 [Open Babel] unable to read CIF Tim Dudgeon
2023/04/28 Re: [Open Babel] indexing atoms in png file Geoffrey Hutchison
2023/04/28 [Open Babel] indexing atoms in png file MD Simulation
2023/04/17 Re: [Open Babel] converting many smiles to many mol Geoffrey Hutchison
2023/04/17 [Open Babel] converting many smiles to many mol Mohammad Goodarzi
2023/04/03 [Open Babel] Problem with openbabel package installation in python Mohammad Amin Ghanavati
2023/03/31 Re: [Open Babel] Prevent addition of H during minimization Noel O'Boyle
2023/03/31 [Open Babel] Helps me María Virginia Chaulet
2023/03/31 [Open Babel] Prevent addition of H during minimization Hetal Patel
2023/03/24 Re: [Open Babel] Convert sodium chloride from pdb to sdf Geoffrey Hutchison
2023/03/24 Re: [Open Babel] Convert sodium chloride from pdb to sdf Michael Brunsteiner via OpenBabel-discuss
2023/03/24 [Open Babel] Convert sodium chloride from pdb to sdf David van der Spoel
2023/03/05 Re: [Open Babel] extracting ligands from macromolecular structures Tim Dudgeon
2023/03/04 Re: [Open Babel] extracting ligands from macromolecular structures Noel O'Boyle
2023/03/03 Re: [Open Babel] extracting ligands from macromolecular structures Richard Overstreet
2023/03/03 [Open Babel] extracting ligands from macromolecular structures Tim Dudgeon
2023/02/22 Re: [Open Babel] Explicit H as property Noel O'Boyle
2023/02/22 Re: [Open Babel] Explicit H as property Thomas
2023/02/22 Re: [Open Babel] Explicit H as property Andrew Dalke
2023/02/22 Re: [Open Babel] Avoid sanitization Noel O'Boyle
2023/02/21 [Open Babel] Explicit H as property Thomas
2023/02/21 Re: [Open Babel] Avoid sanitization Thomas
2023/02/19 Re: [Open Babel] Avoid sanitization Noel O'Boyle
2023/02/17 Re: [Open Babel] Avoid sanitization Thomas
2023/02/17 Re: [Open Babel] Avoid sanitization Noel O'Boyle
2023/02/17 [Open Babel] Avoid sanitization Thomas
2023/02/15 [Open Babel] OB install with pip (Google Colab) Alessandro S. Nascimento via OpenBabel-discuss
2023/02/03 [Open Babel] Warning in Perceiving Bond Order from mmcif files Ibrahim Roshan Kunnakkattu
2023/02/02 [Open Babel] splitting into pdbqt files Siavoush Dastmalchi via OpenBabel-discuss
2023/01/26 Re: [Open Babel] PDB to PDBQT failed to kekulize aromatic bonds error Geoffrey Hutchison
2023/01/26 [Open Babel] PDB to PDBQT failed to kekulize aromatic bonds error Ilinca Flacau
2023/01/11 Re: [Open Babel] pythonbinding for openbabel3.1.1 and python 3.11.1 David van der Spoel
2023/01/10 Re: [Open Babel] Converting from pdb to pdbqt Francois Berenger
2023/01/10 [Open Babel] Converting from pdb to pdbqt Ilinca Flacau
2023/01/08 Re: [Open Babel] Regarding converting MTI and many others types of files to PDB Geoffrey Hutchison
2023/01/08 Re: [Open Babel] Regarding converting MTI and many others types of files to PDB Geoffrey Hutchison
2023/01/04 [Open Babel] Thread usage for make3D() Tim Dudgeon
2022/12/04 Re: [Open Babel] [EXTERNAL] add hydrogens appropriate for PH using Pybel #MENG ZHENYU# via OpenBabel-discuss
2022/12/02 Re: [Open Babel] [EXTERNAL] add hydrogens appropriate for PH using Pybel Vincent Scalfani
2022/12/01 [Open Babel] add hydrogens appropriate for PH using Pybel #MENG ZHENYU# via OpenBabel-discuss
2022/11/17 Re: [Open Babel] create cif or POSCAR file Andrew Dalke
2022/11/16 [Open Babel] create cif or POSCAR file Deependra Shah
2022/10/14 Re: [Open Babel] Iterate and convert .smi to multiple .png Chris Swain via OpenBabel-discuss
2022/10/13 [Open Babel] Iterate and convert .smi to multiple .png Azman, Adam
2022/08/22 Re: [Open Babel] Errors when installing openbabel Geoffrey Hutchison
2022/07/27 [Open Babel] PDBQT to SDF with correct 3D structure also as an input Mandar Kulkarni
2022/07/18 Re: [Open Babel] Writer Format - WLN Writer + Reader Functionality Expansion m.k.blakey--- via OpenBabel-discuss
2022/07/12 Re: [Open Babel] Error in "from openbabel import pybel" Geoffrey Hutchison
2022/07/12 [Open Babel] Error in "from openbabel import pybel" Will
2022/07/12 Re: [Open Babel] Writer Format - WLN Writer + Reader Functionality Expansion m.k.blakey--- via OpenBabel-discuss
2022/07/10 Re: [Open Babel] Writer Format - WLN Writer + Reader Functionality Expansion m.k.blakey--- via OpenBabel-discuss
2022/07/09 Re: [Open Babel] Writer Format - WLN Writer + Reader Functionality Expansion Geoffrey Hutchison
2022/07/07 [Open Babel] Energy value when converting from g16 to xyz Corrado Bacchiocchi
2022/06/22 Re: [Open Babel] Crash Software Geoffrey Hutchison
2022/06/22 Re: [Open Babel] Writer Format - WLN Writer + Reader Functionality Expansion Andrew Dalke
2022/06/21 Re: [Open Babel] Question for Openbabbel installation with Python Geoffrey Hutchison
2022/06/20 Re: [Open Babel] Writer Format - WLN Writer + Reader Functionality Expansion Geoffrey Hutchison
2022/06/20 Re: [Open Babel] Writer Format - WLN Writer + Reader Functionality Expansion Noel O'Boyle
2022/06/20 Re: [Open Babel] Writer Format - WLN Writer + Reader Functionality Expansion Noel O'Boyle
2022/06/20 [Open Babel] Writer Format - WLN Writer + Reader Functionality Expansion Michael Blakey via OpenBabel-discuss
2022/06/20 [Open Babel] Crash Software Hola, soy José Luis Morán!
2022/06/17 Re: [Open Babel] --splitinto Siavoush Dastmalchi via OpenBabel-discuss
2022/06/16 Re: [Open Babel] --splitinto Geoffrey Hutchison
2022/06/16 Re: [Open Babel] --splitinto Siavoush Dastmalchi via OpenBabel-discuss
2022/06/16 Re: [Open Babel] --splitinto Tru Huynh
2022/06/16 [Open Babel] --splitinto Siavoush Dastmalchi via OpenBabel-discuss
2022/06/16 [Open Babel] --splitinto Siavoush Dastmalchi via OpenBabel-discuss
2022/06/15 Re: [Open Babel] Question for Openbabbel installation with Python Quentin Delobelle
2022/06/14 [Open Babel] Installation of openbabel3 with python Antonio Jesús Banegas Luna
2022/06/13 Re: [Open Babel] Question for Openbabbel installation with Python Francois Berenger
2022/06/11 Re: [Open Babel] Question for Openbabbel installation with Python Geoffrey Hutchison
2022/06/11 [Open Babel] Question for Openbabbel installation with Python Quentin Delobelle
2022/05/25 Re: [Open Babel] Error calculating descriptor Fredrik Wallner
2022/05/24 [Open Babel] Error calculating descriptor jiangshan
2022/05/17 Re: [Open Babel] Include OpenBabel into R package Geoffrey Hutchison
2022/05/14 [Open Babel] Include OpenBabel into R package Gindea Macarovici Nikita
2022/05/11 Re: [Open Babel] convert SMILE to Mol Mohammad Goodarzi
2022/05/08 Re: [Open Babel] convert SMILE to Mol Richard
2022/05/08 Re: [Open Babel] convert SMILE to Mol Francois Berenger
2022/05/05 [Open Babel] convert SMILE to Mol Mohammad Goodarzi
2022/05/02 [Open Babel] Change PDB Beta column during write Richard
2022/04/01 Re: [Open Babel] SDF to Structure Matrix Rudy Richardson
2022/04/01 Re: [Open Babel] SDF to Structure Matrix Chris Swain via OpenBabel-discuss
2022/04/01 Re: [Open Babel] SDF to Structure Matrix? Rudy Richardson
2022/03/31 Re: [Open Babel] SDF to Structure Matrix? Christopher Mayer-Bacon
2022/03/31 [Open Babel] SDF to Structure Matrix? Rudy Richardson
2022/03/01 Re: [Open Babel] Convert SMILES to SDF with a property from the name line? Rudy Richardson
2022/03/01 Re: [Open Babel] Run obabel with n cpu cores? Rudy Richardson
2022/03/01 Re: [Open Babel] Run obabel with n cpu cores? Rudy Richardson
2022/03/01 Re: [Open Babel] Run obabel with n cpu cores? Rudy Richardson
2022/02/28 Re: [Open Babel] Run obabel with n cpu cores? Noel O'Boyle
2022/02/27 Re: [Open Babel] Run obabel with n cpu cores? Francois Berenger
2022/02/27 Re: [Open Babel] Run obabel with n cpu cores? Richard Overstreet
2022/02/27 Re: [Open Babel] Convert SMILES to SDF with a property from the name line? Andrew Dalke
2022/02/27 [Open Babel] Run obabel with n cpu cores? Rudy Richardson
2022/02/27 [Open Babel] Convert SMILES to SDF with a property from the name line? Rudy Richardson
2022/02/16 [Open Babel] Error Writer.hpp not found Miguel Quirós Olozábal
2022/02/04 [Open Babel] charges when generating mol2 format Tim Dudgeon
2022/01/25 Re: [Open Babel] count chiral centers Stefano Forli via OpenBabel-discuss
2022/01/25 [Open Babel] energy and minimisation from Python Tim Dudgeon
2022/01/25 Re: [Open Babel] count chiral centers Noel O'Boyle
2022/01/24 Re: [Open Babel] count chiral centers Richard Overstreet
2022/01/24 [Open Babel] Python API GetParameters Richard Overstreet
2022/01/24 [Open Babel] count chiral centers Jan Hummel via OpenBabel-discuss
2022/01/12 [Open Babel] ValueError when testing Python bindings in Windows cmayerb1
2021/12/31 [Open Babel] obabel 3.x Alan
2021/12/08 [Open Babel] Failed to kekulize aromatic bonds Lorenzo Bernacchia
2021/12/07 Re: [Open Babel] Identical Fingerprints for three compounds Wolcott, Chris (NIH/NCI) [C] via OpenBabel-discuss
2021/12/07 Re: [Open Babel] Identical Fingerprints for three compounds Francois Berenger
2021/12/06 Re: [Open Babel] Identical Fingerprints for three compounds Wolcott, Chris (NIH/NCI) [C] via OpenBabel-discuss
2021/12/06 Re: [Open Babel] Identical Fingerprints for three compounds Andrew Dalke
2021/12/06 Re: [Open Babel] Identical Fingerprints for three compounds Wolcott, Chris (NIH/NCI) [C] via OpenBabel-discuss
2021/12/06 Re: [Open Babel] Identical Fingerprints for three compounds Francois Berenger
2021/12/05 [Open Babel] Identical Fingerprints for three compounds Wolcott, Chris (NIH/NCI) [C] via OpenBabel-discuss
2021/12/03 [Open Babel] Apple silicon Chris Swain via OpenBabel-discuss
2021/12/03 Re: [Open Babel] help with installation Artur Hermano
2021/12/03 [Open Babel] getting error Md Umar
2021/12/01 [Open Babel] help with installation Artur Hermano
2021/11/18 [Open Babel] SetTorsion screws up molecule Simon Dürr via OpenBabel-discuss
2021/11/17 Re: [Open Babel] openbabel python binding for macOS Noel O'Boyle
2021/11/15 [Open Babel] openbabel python binding for macOS Alan
2021/11/01 Re: [Open Babel] Garbled 3D structures from Python Geoffrey Hutchison
2021/10/27 Re: [Open Babel] Garbled 3D structures from Python Tim Dudgeon
2021/10/27 [Open Babel] Warnings using --gen3D Francesca Magarotto - francesca.magarot...@studio.unibo.it
2021/10/26 Re: [Open Babel] Garbled 3D structures from Python Stefano Forli via OpenBabel-discuss
2021/10/22 Re: [Open Babel] Garbled 3D structures from Python Tim Dudgeon
2021/10/22 [Open Babel] R: Conversion SMILES to mol2 Francesca Magarotto - francesca.magarot...@studio.unibo.it
2021/10/22 Re: [Open Babel] Conversion SMILES to mol2 Andrew Dalke
2021/10/22 [Open Babel] Conversion SMILES to mol2 Francesca Magarotto - francesca.magarot...@studio.unibo.it
2021/10/19 Re: [Open Babel] Garbled 3D structures from Python Geoffrey Hutchison
2021/10/19 [Open Babel] In Windows, use PHP to call Openbabel for help jackzhang via OpenBabel-discuss
2021/10/12 Re: [Open Babel] Residue information lost Stefano Forli via OpenBabel-discuss
2021/10/12 Re: [Open Babel] Residue information lost Geoffrey Hutchison
2021/10/12 [Open Babel] Residue information lost Stefano Forli via OpenBabel-discuss
2021/10/05 Re: [Open Babel] Question regarding your software Francois Berenger
2021/10/05 [Open Babel] Question regarding your software Evgeny Akkuratov
2021/09/16 Re: [Open Babel] Alternative to UsetPartialChargesPerceived() in 3.x Stefano Forli
2021/09/16 Re: [Open Babel] Alternative to UsetPartialChargesPerceived() in 3.x Noel O'Boyle
2021/09/15 [Open Babel] Alternative to UsetPartialChargesPerceived() in 3.x Stefano Forli
2021/09/02 [Open Babel] NetCharge from mol2 doesn't match expected value Vaibhav Dixit
2021/09/02 Re: [Open Babel] Hide "Open Babel Error" error messages in openbabel/python Chris Schleiermacher
2021/08/31 Re: [Open Babel] Fwd: obabel -imol2 file.mol2 -oxyz -O file.xyz -h David van der Spoel
2021/08/31 [Open Babel] Fwd: obabel -imol2 file.mol2 -oxyz -O file.xyz -h Fredrik Haeffner
2021/08/31 [Open Babel] obabel -imol2 file.mol2 -oxyz -O file.xyz -h Fredrik Haeffner
2021/08/30 [Open Babel] changing size when creating an svg? TheoKinDB
2021/08/28 Re: [Open Babel] split multi-molecule structure into single-molecules Noel O'Boyle
2021/08/27 [Open Babel] split multi-molecule structure into single-molecules Jan Hummel via OpenBabel-discuss
2021/08/27 [Open Babel] Random seeds in --gen3d? (followup) theokindb
2021/08/27 Re: [Open Babel] Validating a SMILES string Noel O'Boyle

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