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openbabel
We're on a mission to speak the many languages of chemical data
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https://opencollective.com/openbabel
- Code: https://github.com/openbabel/openbabel
Test stuck at test_automorphism_10
github.com/openbabel/openbabel - surak opened this issue almost 2 years ago
github.com/openbabel/openbabel - surak opened this issue almost 2 years ago
openbabel installation error at google colab, windows OS
github.com/openbabel/openbabel - sathish-dream-ai opened this issue almost 2 years ago
github.com/openbabel/openbabel - sathish-dream-ai opened this issue almost 2 years ago
Static ZLIB dependency not found with -DBUILD_SHARED=OFF in maeparser
github.com/openbabel/openbabel - Mblakey opened this issue about 2 years ago
github.com/openbabel/openbabel - Mblakey opened this issue about 2 years ago
Subprocess-exited-with-error when installing 3.1.1.1 on MacOS
github.com/openbabel/openbabel - stuchalk opened this issue about 2 years ago
github.com/openbabel/openbabel - stuchalk opened this issue about 2 years ago
Assign implicit hydrogens when reading pdbqt
github.com/openbabel/openbabel - fredrikw opened this pull request about 2 years ago
github.com/openbabel/openbabel - fredrikw opened this pull request about 2 years ago
Automatic partial charge
github.com/openbabel/openbabel - dagarcial opened this issue about 2 years ago
github.com/openbabel/openbabel - dagarcial opened this issue about 2 years ago
ci: add CIFuzz Github Action
github.com/openbabel/openbabel - DavidKorczynski opened this pull request about 2 years ago
github.com/openbabel/openbabel - DavidKorczynski opened this pull request about 2 years ago
Please consider adding a testsuite for python bindings
github.com/openbabel/openbabel - yurivict opened this issue about 2 years ago
github.com/openbabel/openbabel - yurivict opened this issue about 2 years ago
Python example wgtRotorSrch.py fails: AttributeError: 'NoneType' object has no attribute 'SetLogLevel'
github.com/openbabel/openbabel - yurivict opened this issue about 2 years ago
github.com/openbabel/openbabel - yurivict opened this issue about 2 years ago
Add CodeQL workflow for GitHub code scanning
github.com/openbabel/openbabel - lgtm-com[bot] opened this pull request about 2 years ago
github.com/openbabel/openbabel - lgtm-com[bot] opened this pull request about 2 years ago
mmCIF output is missing mandatory values
github.com/openbabel/openbabel - gregcouch opened this issue about 2 years ago
github.com/openbabel/openbabel - gregcouch opened this issue about 2 years ago
Tanimoto score filter display incorrect Tanimoto coefficient values
github.com/openbabel/openbabel - aburjan opened this issue about 2 years ago
github.com/openbabel/openbabel - aburjan opened this issue about 2 years ago
Error in generating 3D coordinates
github.com/openbabel/openbabel - bhogalinderjeet opened this issue about 2 years ago
github.com/openbabel/openbabel - bhogalinderjeet opened this issue about 2 years ago
Hydrogen addition and Hydrogen bonds
github.com/openbabel/openbabel - alexandrefassio opened this issue about 2 years ago
github.com/openbabel/openbabel - alexandrefassio opened this issue about 2 years ago
obminimize of github version cannot do multithread computation
github.com/openbabel/openbabel - HsuShihHsueh opened this issue about 2 years ago
github.com/openbabel/openbabel - HsuShihHsueh opened this issue about 2 years ago
document silent deps: maeparser and CoordgenLibs
github.com/openbabel/openbabel - ostueker opened this pull request about 2 years ago
github.com/openbabel/openbabel - ostueker opened this pull request about 2 years ago
If requested, supply atom index as atom classes
github.com/openbabel/openbabel - ghutchis opened this pull request about 2 years ago
github.com/openbabel/openbabel - ghutchis opened this pull request about 2 years ago
Orca: Make sure to update geometry coordinates during parsing
github.com/openbabel/openbabel - ghutchis opened this pull request over 2 years ago
github.com/openbabel/openbabel - ghutchis opened this pull request over 2 years ago
cannot access addFragment() function
github.com/openbabel/openbabel - cplateVT opened this issue over 2 years ago
github.com/openbabel/openbabel - cplateVT opened this issue over 2 years ago
QUESTION: What is the likelihood that the openbabel python api is broken due to the new patch update and how int/str conversions are changed?
github.com/openbabel/openbabel - EChung0111 opened this issue over 2 years ago
github.com/openbabel/openbabel - EChung0111 opened this issue over 2 years ago
Allow Output of atom indices with SMILES conversion (e.g. .xyz to .smi)
github.com/openbabel/openbabel - Thomas3R opened this issue over 2 years ago
github.com/openbabel/openbabel - Thomas3R opened this issue over 2 years ago
Add missing include of <ctime> to fix build with glibc 2.36
github.com/openbabel/openbabel - schnitzeltony opened this pull request over 2 years ago
github.com/openbabel/openbabel - schnitzeltony opened this pull request over 2 years ago
Support for 64bit OBDotNet.dll
github.com/openbabel/openbabel - ulink-uaa opened this issue over 2 years ago
github.com/openbabel/openbabel - ulink-uaa opened this issue over 2 years ago
Writing Rigid pdbqt files
github.com/openbabel/openbabel - EChung0111 opened this issue over 2 years ago
github.com/openbabel/openbabel - EChung0111 opened this issue over 2 years ago
how to skip Warning: Stereochemistry is wrong, using the distance geometry method instead
github.com/openbabel/openbabel - DreamMemory001 opened this issue over 2 years ago
github.com/openbabel/openbabel - DreamMemory001 opened this issue over 2 years ago
Include <ctime> for clock()
github.com/openbabel/openbabel - heirecka opened this pull request over 2 years ago
github.com/openbabel/openbabel - heirecka opened this pull request over 2 years ago
is re-assignment of a carbon-centred radical possible
github.com/openbabel/openbabel - nbehrnd opened this issue over 2 years ago
github.com/openbabel/openbabel - nbehrnd opened this issue over 2 years ago
Allow GUI to compile with wxWidgets built with STL
github.com/openbabel/openbabel - super7ramp opened this pull request over 2 years ago
github.com/openbabel/openbabel - super7ramp opened this pull request over 2 years ago
InChI additional arguments silently ignored
github.com/openbabel/openbabel - RaphaelRobidas opened this issue over 2 years ago
github.com/openbabel/openbabel - RaphaelRobidas opened this issue over 2 years ago
Cannot SetOutputStream in Python
github.com/openbabel/openbabel - xrobin opened this issue over 2 years ago
github.com/openbabel/openbabel - xrobin opened this issue over 2 years ago
installing openbabel with Python bindings
github.com/openbabel/openbabel - Rojaettfolk opened this issue over 2 years ago
github.com/openbabel/openbabel - Rojaettfolk opened this issue over 2 years ago
Feature Request: Incorporate the GAMESS US Z-Matrix Format
github.com/openbabel/openbabel - ocelotStride opened this issue over 2 years ago
github.com/openbabel/openbabel - ocelotStride opened this issue over 2 years ago
Catch (swig) error exception in python for system exit.
github.com/openbabel/openbabel - PatReis opened this issue over 2 years ago
github.com/openbabel/openbabel - PatReis opened this issue over 2 years ago
WLN Reader Additions
github.com/openbabel/openbabel - Mblakey opened this pull request over 2 years ago
github.com/openbabel/openbabel - Mblakey opened this pull request over 2 years ago
update interface pybel.py
github.com/openbabel/openbabel - zhongxiang117 opened this pull request over 2 years ago
github.com/openbabel/openbabel - zhongxiang117 opened this pull request over 2 years ago
AssignAromaticFlags example
github.com/openbabel/openbabel - MJoseom opened this issue over 2 years ago
github.com/openbabel/openbabel - MJoseom opened this issue over 2 years ago
openbabel python import from conda environment fails due to undefined symbol
github.com/openbabel/openbabel - PanayotisManganaris opened this issue over 2 years ago
github.com/openbabel/openbabel - PanayotisManganaris opened this issue over 2 years ago
OpenBabel PHP Wrapper for PHP 8.x
github.com/openbabel/openbabel - cwolcott opened this issue over 2 years ago
github.com/openbabel/openbabel - cwolcott opened this issue over 2 years ago
How to use openbabel as c++ library on windows with visual studio 2019
github.com/openbabel/openbabel - retinavr opened this issue almost 3 years ago
github.com/openbabel/openbabel - retinavr opened this issue almost 3 years ago
Obgui failed to understand wildchars in input filename box.
github.com/openbabel/openbabel - alchemistcai opened this issue almost 3 years ago
github.com/openbabel/openbabel - alchemistcai opened this issue almost 3 years ago
Incomplete conversion when using string comparsion with the wild card `*` prefixed.
github.com/openbabel/openbabel - alchemistcai opened this issue almost 3 years ago
github.com/openbabel/openbabel - alchemistcai opened this issue almost 3 years ago
broken inclusion of model in .png files as string
github.com/openbabel/openbabel - nbehrnd opened this issue about 3 years ago
github.com/openbabel/openbabel - nbehrnd opened this issue about 3 years ago
Exception after importing openbabel in Python
github.com/openbabel/openbabel - edmondop opened this issue over 3 years ago
github.com/openbabel/openbabel - edmondop opened this issue over 3 years ago
Python bindings cannot be installed if OpenBabel installed with Brew on Macos
github.com/openbabel/openbabel - edmondop opened this issue over 3 years ago
github.com/openbabel/openbabel - edmondop opened this issue over 3 years ago
pip install openbabel fails because of invalid version
github.com/openbabel/openbabel - samjeckert opened this issue over 3 years ago
github.com/openbabel/openbabel - samjeckert opened this issue over 3 years ago
Integrate cibuildwheel GHA for better PyPI deployment
github.com/openbabel/openbabel - radifar opened this issue over 3 years ago
github.com/openbabel/openbabel - radifar opened this issue over 3 years ago
`xyz` is missing from ----INPUT FORMAT--- in OpenBabel GUI
github.com/openbabel/openbabel - othmanalbahri1 opened this issue over 3 years ago
github.com/openbabel/openbabel - othmanalbahri1 opened this issue over 3 years ago
Problem compiling static version of Open Babel 3.1.1 on Debian Buster
github.com/openbabel/openbabel - JSand134 opened this issue over 3 years ago
github.com/openbabel/openbabel - JSand134 opened this issue over 3 years ago
Simple ReadFile program leaks memory
github.com/openbabel/openbabel - correaa opened this issue over 3 years ago
github.com/openbabel/openbabel - correaa opened this issue over 3 years ago
Peptide in FASTA format to SMILES conversion problem
github.com/openbabel/openbabel - AnotherKiwi opened this issue over 3 years ago
github.com/openbabel/openbabel - AnotherKiwi opened this issue over 3 years ago
can not import pybel from openbabel
github.com/openbabel/openbabel - mmccarthy1 opened this issue over 3 years ago
github.com/openbabel/openbabel - mmccarthy1 opened this issue over 3 years ago
Open Babel Error in OpenBabel::OBBuilder::GetFragmentCoord Rigid fragment C1CCCNC1 in rigid-fragments.txt has all zero coordinates
github.com/openbabel/openbabel - StashOfCode opened this issue over 3 years ago
github.com/openbabel/openbabel - StashOfCode opened this issue over 3 years ago
Incorrect conversion of symbols
github.com/openbabel/openbabel - dlf57 opened this issue almost 4 years ago
github.com/openbabel/openbabel - dlf57 opened this issue almost 4 years ago
How can I keep atom labels in the output PDB
github.com/openbabel/openbabel - shaoqx opened this issue almost 4 years ago
github.com/openbabel/openbabel - shaoqx opened this issue almost 4 years ago
API documentation does not default to latest
github.com/openbabel/openbabel - RMeli opened this issue almost 4 years ago
github.com/openbabel/openbabel - RMeli opened this issue almost 4 years ago
Open Babel Error in Do 3D coordinate generation failed
github.com/openbabel/openbabel - nakatamaho opened this issue almost 4 years ago
github.com/openbabel/openbabel - nakatamaho opened this issue almost 4 years ago
feature suggest, DataWarrior idcode format
github.com/openbabel/openbabel - nbehrnd opened this issue about 4 years ago
github.com/openbabel/openbabel - nbehrnd opened this issue about 4 years ago
Option -e is not working with --gen3D
github.com/openbabel/openbabel - ivok2002 opened this issue about 4 years ago
github.com/openbabel/openbabel - ivok2002 opened this issue about 4 years ago
obsym crashes with segmentation fault
github.com/openbabel/openbabel - e-kwsm opened this issue about 4 years ago
github.com/openbabel/openbabel - e-kwsm opened this issue about 4 years ago
Rigid fragment XXXX in rigid-fragments.txt has all zero coordinates
github.com/openbabel/openbabel - teriken opened this issue over 4 years ago
github.com/openbabel/openbabel - teriken opened this issue over 4 years ago
OBElements import is confusing in python
github.com/openbabel/openbabel - lpravda opened this issue over 4 years ago
github.com/openbabel/openbabel - lpravda opened this issue over 4 years ago
Reimplement OpenBabel::OBRandom as a wrapper of std::mt19937_64
github.com/openbabel/openbabel - e-kwsm opened this pull request over 4 years ago
github.com/openbabel/openbabel - e-kwsm opened this pull request over 4 years ago
testdistgeom.py fails when run with Python 3
github.com/openbabel/openbabel - jcbollinger opened this issue over 4 years ago
github.com/openbabel/openbabel - jcbollinger opened this issue over 4 years ago
Clean up tools/obabel.cpp
github.com/openbabel/openbabel - e-kwsm opened this pull request over 4 years ago
github.com/openbabel/openbabel - e-kwsm opened this pull request over 4 years ago
Python bindings (OB3): No module named 'openbabel._openbabel'
github.com/openbabel/openbabel - odioidentisti2 opened this issue almost 5 years ago
github.com/openbabel/openbabel - odioidentisti2 opened this issue almost 5 years ago
Gen3D in python causing Segmentation fault
github.com/openbabel/openbabel - daemonice opened this issue almost 5 years ago
github.com/openbabel/openbabel - daemonice opened this issue almost 5 years ago
pybel error when handling missing plugins
github.com/openbabel/openbabel - hmenager opened this issue about 5 years ago
github.com/openbabel/openbabel - hmenager opened this issue about 5 years ago
Comment out unused parameters
github.com/openbabel/openbabel - e-kwsm opened this pull request about 5 years ago
github.com/openbabel/openbabel - e-kwsm opened this pull request about 5 years ago
Remove smart matching for rigid fragment
github.com/openbabel/openbabel - n-yoshikawa opened this pull request about 5 years ago
github.com/openbabel/openbabel - n-yoshikawa opened this pull request about 5 years ago
pip install openbabel under windows does not work
github.com/openbabel/openbabel - kovalp opened this issue over 5 years ago
github.com/openbabel/openbabel - kovalp opened this issue over 5 years ago
Remove deprecated std::bind1st
github.com/openbabel/openbabel - e-kwsm opened this pull request over 5 years ago
github.com/openbabel/openbabel - e-kwsm opened this pull request over 5 years ago
Pybel reports Incorrect formal charge on Mol2 file
github.com/openbabel/openbabel - edwardclem opened this issue over 5 years ago
github.com/openbabel/openbabel - edwardclem opened this issue over 5 years ago
Fix incorrect use of `memcpy`.
github.com/openbabel/openbabel - sunoru opened this pull request about 6 years ago
github.com/openbabel/openbabel - sunoru opened this pull request about 6 years ago
problematic conversion from pdb to pdbqt
github.com/openbabel/openbabel - ghost opened this issue about 6 years ago
github.com/openbabel/openbabel - ghost opened this issue about 6 years ago
Incorrect Qeq charges
github.com/openbabel/openbabel - danieleongari opened this issue about 6 years ago
github.com/openbabel/openbabel - danieleongari opened this issue about 6 years ago
smi is not a recognised Open Babel format
github.com/openbabel/openbabel - yurivict opened this issue about 6 years ago
github.com/openbabel/openbabel - yurivict opened this issue about 6 years ago
Gasteiger charge calculation should avoid use of GetType
github.com/openbabel/openbabel - baoilleach opened this issue almost 7 years ago
github.com/openbabel/openbabel - baoilleach opened this issue almost 7 years ago
cannot pip install openbabel and install by myself
github.com/openbabel/openbabel - random-var-x opened this issue over 7 years ago
github.com/openbabel/openbabel - random-var-x opened this issue over 7 years ago
Problem with the negative charges when reading .cdx
github.com/openbabel/openbabel - genevievebo opened this issue over 8 years ago
github.com/openbabel/openbabel - genevievebo opened this issue over 8 years ago