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