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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
unclear origin of timestamp by `obabel --version`
github.com/openbabel/openbabel - nbehrnd opened this issue 4 days ago
github.com/openbabel/openbabel - nbehrnd opened this issue 4 days ago
Can not convert pdbqt to mol2
github.com/openbabel/openbabel - He-Ziping opened this issue 5 days ago
github.com/openbabel/openbabel - He-Ziping opened this issue 5 days ago
fix(py): fix invalid escape sequence
github.com/openbabel/openbabel - e-kwsm opened this pull request 12 days ago
github.com/openbabel/openbabel - e-kwsm opened this pull request 12 days ago
test: remove ADD_PYTHON_TEST
github.com/openbabel/openbabel - e-kwsm opened this pull request 12 days ago
github.com/openbabel/openbabel - e-kwsm opened this pull request 12 days ago
test: use preferred format of add_test
github.com/openbabel/openbabel - e-kwsm opened this pull request 12 days ago
github.com/openbabel/openbabel - e-kwsm opened this pull request 12 days ago
test name conflict: test_conversion_1
github.com/openbabel/openbabel - e-kwsm opened this issue 12 days ago
github.com/openbabel/openbabel - e-kwsm opened this issue 12 days ago
build!: use CMake FindPython
github.com/openbabel/openbabel - e-kwsm opened this pull request 12 days ago
github.com/openbabel/openbabel - e-kwsm opened this pull request 12 days ago
pybindtest_obconv_writers test spuriously fails due to floating-point error
github.com/openbabel/openbabel - e-kwsm opened this issue 12 days ago
github.com/openbabel/openbabel - e-kwsm opened this issue 12 days ago
build(intel): use CMake IPO and strip at linkage for Release build
github.com/openbabel/openbabel - e-kwsm opened this pull request 12 days ago
github.com/openbabel/openbabel - e-kwsm opened this pull request 12 days ago
Fix memory issues in ABINIT parser
github.com/openbabel/openbabel - tyler92 opened this pull request 15 days ago
github.com/openbabel/openbabel - tyler92 opened this pull request 15 days ago
Fix memory issues in AOFORCE parser
github.com/openbabel/openbabel - tyler92 opened this pull request 15 days ago
github.com/openbabel/openbabel - tyler92 opened this pull request 15 days ago
Support reactions in Ruby swig wrapper
github.com/openbabel/openbabel - romanbsd opened this pull request 15 days ago
github.com/openbabel/openbabel - romanbsd opened this pull request 15 days ago
Fix crash when converting some bad CML to inchi
github.com/openbabel/openbabel - romanbsd opened this pull request 15 days ago
github.com/openbabel/openbabel - romanbsd opened this pull request 15 days ago
Fix stack-buffer-overflow for SMILES format parser
github.com/openbabel/openbabel - tyler92 opened this pull request 16 days ago
github.com/openbabel/openbabel - tyler92 opened this pull request 16 days ago
Add support for dipole moment and reformat with clang-format
github.com/openbabel/openbabel - ghutchis opened this pull request 16 days ago
github.com/openbabel/openbabel - ghutchis opened this pull request 16 days ago
Bump actions/setup-python from 4 to 5
github.com/openbabel/openbabel - dependabot[bot] opened this pull request 16 days ago
github.com/openbabel/openbabel - dependabot[bot] opened this pull request 16 days ago
Bump peter-evans/create-pull-request from 3.8.0 to 7.0.5
github.com/openbabel/openbabel - dependabot[bot] opened this pull request 16 days ago
github.com/openbabel/openbabel - dependabot[bot] opened this pull request 16 days ago
Bump actions/checkout from 2 to 4
github.com/openbabel/openbabel - dependabot[bot] opened this pull request 16 days ago
github.com/openbabel/openbabel - dependabot[bot] opened this pull request 16 days ago
Bump github/codeql-action from 2 to 3
github.com/openbabel/openbabel - dependabot[bot] opened this pull request 16 days ago
github.com/openbabel/openbabel - dependabot[bot] opened this pull request 16 days ago
Bump actions/upload-artifact from 1 to 4
github.com/openbabel/openbabel - dependabot[bot] opened this pull request 16 days ago
github.com/openbabel/openbabel - dependabot[bot] opened this pull request 16 days ago
Add GitHub dependabot scanning for GitHub actions
github.com/openbabel/openbabel - ghutchis opened this pull request 16 days ago
github.com/openbabel/openbabel - ghutchis opened this pull request 16 days ago
Fix stack-buffer-overflow for MOPAC format parser
github.com/openbabel/openbabel - tyler92 opened this pull request 16 days ago
github.com/openbabel/openbabel - tyler92 opened this pull request 16 days ago
Implement fuzz_convert fuzzer
github.com/openbabel/openbabel - tyler92 opened this pull request 16 days ago
github.com/openbabel/openbabel - tyler92 opened this pull request 16 days ago
Issue with Molecule Partitioning During PDB to PDBQT Conversion in Open Babel
github.com/openbabel/openbabel - hezhizhang-269 opened this issue 18 days ago
github.com/openbabel/openbabel - hezhizhang-269 opened this issue 18 days ago
Fix memory leak in Smilesformat
github.com/openbabel/openbabel - UnionTech-Software opened this pull request 19 days ago
github.com/openbabel/openbabel - UnionTech-Software opened this pull request 19 days ago
Ensure chains and residues are retained in FASTA generation
github.com/openbabel/openbabel - ghutchis opened this pull request 22 days ago
github.com/openbabel/openbabel - ghutchis opened this pull request 22 days ago
hydrogen atom order in mol2 file
github.com/openbabel/openbabel - eisoab opened this issue about 1 month ago
github.com/openbabel/openbabel - eisoab opened this issue about 1 month ago
New build: obgui failing
github.com/openbabel/openbabel - Javaslinger opened this issue about 1 month ago
github.com/openbabel/openbabel - Javaslinger opened this issue about 1 month ago
could not set working directory in WSL
github.com/openbabel/openbabel - miroi opened this issue about 1 month ago
github.com/openbabel/openbabel - miroi opened this issue about 1 month ago
Segfault when converting a specific InChI to SMILES
github.com/openbabel/openbabel - rickhelmus opened this issue about 2 months ago
github.com/openbabel/openbabel - rickhelmus opened this issue about 2 months ago
Can I capture warning messages into a log file during executing pybel?
github.com/openbabel/openbabel - mainguyenanhvu opened this issue 2 months ago
github.com/openbabel/openbabel - mainguyenanhvu opened this issue 2 months ago
Atom type assignment depends on order of atoms
github.com/openbabel/openbabel - dspoel opened this issue 2 months ago
github.com/openbabel/openbabel - dspoel opened this issue 2 months ago
option -g for cif to create _geom_bond in command line
github.com/openbabel/openbabel - mersadkhan opened this issue 3 months ago
github.com/openbabel/openbabel - mersadkhan opened this issue 3 months ago
Is retaining an empty bond block in the sdf file necessary?
github.com/openbabel/openbabel - nbehrnd opened this issue 3 months ago
github.com/openbabel/openbabel - nbehrnd opened this issue 3 months ago
Windows installer creates certain files only for the current user
github.com/openbabel/openbabel - cihlarma opened this issue 3 months ago
github.com/openbabel/openbabel - cihlarma opened this issue 3 months ago
Fetch more recent rapidjson codebase rather than last release
github.com/openbabel/openbabel - matterhorn103 opened this pull request 3 months ago
github.com/openbabel/openbabel - matterhorn103 opened this pull request 3 months ago
The PDBQT files appear distorted after being converted from the SDF format!
github.com/openbabel/openbabel - nilanjana1996 opened this issue 4 months ago
github.com/openbabel/openbabel - nilanjana1996 opened this issue 4 months ago
obminimize: could not setup force field.
github.com/openbabel/openbabel - nilanjana1996 opened this issue 4 months ago
github.com/openbabel/openbabel - nilanjana1996 opened this issue 4 months ago
obabel -p on protein PDB file fails to kekulize Tryptophans
github.com/openbabel/openbabel - kimjc95 opened this issue 4 months ago
github.com/openbabel/openbabel - kimjc95 opened this issue 4 months ago
Don't crash on an invalid InChI
github.com/openbabel/openbabel - romanbsd opened this pull request 4 months ago
github.com/openbabel/openbabel - romanbsd opened this pull request 4 months ago
Linking on Windows (VS 2022) with CMake - missing lib file
github.com/openbabel/openbabel - AngstromZA opened this issue 4 months ago
github.com/openbabel/openbabel - AngstromZA opened this issue 4 months ago
IntelLLVM does not support `-ipo1`
github.com/openbabel/openbabel - e-kwsm opened this issue 5 months ago
github.com/openbabel/openbabel - e-kwsm opened this issue 5 months ago
Fail to read molecule.pdb while covalent docking
github.com/openbabel/openbabel - Brett628 opened this issue 5 months ago
github.com/openbabel/openbabel - Brett628 opened this issue 5 months ago
Direct Comparison of `OBMol` and PyBel.Molecule Objects
github.com/openbabel/openbabel - KunhuanLiu opened this issue 5 months ago
github.com/openbabel/openbabel - KunhuanLiu opened this issue 5 months ago
obminimize: could not setup force field.
github.com/openbabel/openbabel - hackerzone85 opened this issue 5 months ago
github.com/openbabel/openbabel - hackerzone85 opened this issue 5 months ago
How to rearrange Pybel objects according to the order of atoms in a SMILES string.
github.com/openbabel/openbabel - kronos7777777 opened this issue 5 months ago
github.com/openbabel/openbabel - kronos7777777 opened this issue 5 months ago
Errors in 3 D structure generation
github.com/openbabel/openbabel - LigandJed1 opened this issue 5 months ago
github.com/openbabel/openbabel - LigandJed1 opened this issue 5 months ago
Converting to pdbqt gets rid of Hydrogen atom
github.com/openbabel/openbabel - Yannlefrancois opened this issue 5 months ago
github.com/openbabel/openbabel - Yannlefrancois opened this issue 5 months ago
Interoperability with MDAnalysis
github.com/openbabel/openbabel - lunamorrow opened this issue 5 months ago
github.com/openbabel/openbabel - lunamorrow opened this issue 5 months ago
a use-after-free issue on src/charges/fromfile.cpp#L114.
github.com/openbabel/openbabel - hokein opened this issue 6 months ago
github.com/openbabel/openbabel - hokein opened this issue 6 months ago
Fix memory leak in InChi handling
github.com/openbabel/openbabel - romanbsd opened this pull request 6 months ago
github.com/openbabel/openbabel - romanbsd opened this pull request 6 months ago
Fix crash on specific CML format
github.com/openbabel/openbabel - romanbsd opened this pull request 6 months ago
github.com/openbabel/openbabel - romanbsd opened this pull request 6 months ago
Gasteiger Partial Charges Explanation
github.com/openbabel/openbabel - maciejwisniewski-drugdiscovery opened this issue 6 months ago
github.com/openbabel/openbabel - maciejwisniewski-drugdiscovery opened this issue 6 months ago
Converting reactions SMILES into cdxml format loses reactant/product information
github.com/openbabel/openbabel - RamziWeslati opened this issue 6 months ago
github.com/openbabel/openbabel - RamziWeslati opened this issue 6 months ago
Restore compatibility with libxml 2.12.7
github.com/openbabel/openbabel - merkys opened this pull request 6 months ago
github.com/openbabel/openbabel - merkys opened this pull request 6 months ago
Formal releases or just continue to use the master branch
github.com/openbabel/openbabel - cwolcott opened this issue 7 months ago
github.com/openbabel/openbabel - cwolcott opened this issue 7 months ago
Unexpected twisted double bond in output structure
github.com/openbabel/openbabel - arebruvold opened this issue 7 months ago
github.com/openbabel/openbabel - arebruvold opened this issue 7 months ago
ReadyToInput member wasn't initialized
github.com/openbabel/openbabel - romanbsd opened this pull request 7 months ago
github.com/openbabel/openbabel - romanbsd opened this pull request 7 months ago
Clear ImplicitHydrogens on multi-fragment cdxml documents.
github.com/openbabel/openbabel - fredrikw opened this pull request 7 months ago
github.com/openbabel/openbabel - fredrikw opened this pull request 7 months ago
segfault when converting particular CDXML file
github.com/openbabel/openbabel - jasondbiggs opened this issue 7 months ago
github.com/openbabel/openbabel - jasondbiggs opened this issue 7 months ago
Fix ASAN reported integer overflow
github.com/openbabel/openbabel - romanbsd opened this pull request 8 months ago
github.com/openbabel/openbabel - romanbsd opened this pull request 8 months ago
Support conversion to CMLR
github.com/openbabel/openbabel - romanbsd opened this pull request 8 months ago
github.com/openbabel/openbabel - romanbsd opened this pull request 8 months ago
Fix memory leaks for xmlChar allocated by libxml
github.com/openbabel/openbabel - romanbsd opened this pull request 8 months ago
github.com/openbabel/openbabel - romanbsd opened this pull request 8 months ago
documentation .bgf file format is missing
github.com/openbabel/openbabel - nbehrnd opened this issue 8 months ago
github.com/openbabel/openbabel - nbehrnd opened this issue 8 months ago
Correct identification of atom types of ionized molecules
github.com/openbabel/openbabel - husakm opened this issue 8 months ago
github.com/openbabel/openbabel - husakm opened this issue 8 months ago
When I convert the ligands to pdbqt, the q values are 0
github.com/openbabel/openbabel - apaydinemre opened this issue 8 months ago
github.com/openbabel/openbabel - apaydinemre opened this issue 8 months ago
openbabel==3.1.1 from conda-forge has incorrectly versioned BABEL_LIBDIR
github.com/openbabel/openbabel - mjw99 opened this issue 8 months ago
github.com/openbabel/openbabel - mjw99 opened this issue 8 months ago
<< Compilation stop in: "Built target plugin_charges" >>
github.com/openbabel/openbabel - icamps opened this issue 9 months ago
github.com/openbabel/openbabel - icamps opened this issue 9 months ago
Overlapping atoms after UFF optimisation
github.com/openbabel/openbabel - jennijones opened this issue 9 months ago
github.com/openbabel/openbabel - jennijones opened this issue 9 months ago
pip install openbabel failing in windows
github.com/openbabel/openbabel - X265065 opened this issue 9 months ago
github.com/openbabel/openbabel - X265065 opened this issue 9 months ago
obabel error on reading "Cl" as "l"
github.com/openbabel/openbabel - zubairhussain123 opened this issue 9 months ago
github.com/openbabel/openbabel - zubairhussain123 opened this issue 9 months ago
Change check for rpc/xdr.h
github.com/openbabel/openbabel - fredrikw opened this pull request 9 months ago
github.com/openbabel/openbabel - fredrikw opened this pull request 9 months ago
Openbabel not found in Jupyter Notebook
github.com/openbabel/openbabel - jennijones opened this issue 9 months ago
github.com/openbabel/openbabel - jennijones opened this issue 9 months ago
Fix failing test in testobconv_writers
github.com/openbabel/openbabel - fredrikw opened this pull request 10 months ago
github.com/openbabel/openbabel - fredrikw opened this pull request 10 months ago
How to batch convert crystal format(.cif) to 3dmesh format (.obj) by using openbabel?
github.com/openbabel/openbabel - SteelDominic opened this issue 10 months ago
github.com/openbabel/openbabel - SteelDominic opened this issue 10 months ago
crystal(.cif,.pdb.etc)covert to print 3d format .stl ,open babel cannot cov
github.com/openbabel/openbabel - SteelDominic opened this issue 10 months ago
github.com/openbabel/openbabel - SteelDominic opened this issue 10 months ago
Make CorrectForPH respect perceived chains.
github.com/openbabel/openbabel - fredrikw opened this pull request 10 months ago
github.com/openbabel/openbabel - fredrikw opened this pull request 10 months ago
Adding hydrogens with -p messes up the entire structure (not only residue numbers and names)
github.com/openbabel/openbabel - kalinni opened this issue 10 months ago
github.com/openbabel/openbabel - kalinni opened this issue 10 months ago
Make OpenBabel read pymatgen format
github.com/openbabel/openbabel - correaa opened this issue 10 months ago
github.com/openbabel/openbabel - correaa opened this issue 10 months ago
obabel add SMILES stereocenter `@`/`@@` to achiral unsaturated spiro compounds
github.com/openbabel/openbabel - e-kwsm opened this issue 10 months ago
github.com/openbabel/openbabel - e-kwsm opened this issue 10 months ago
Failed to compiling the python bindings.
github.com/openbabel/openbabel - hongyi-zhao opened this issue 10 months ago
github.com/openbabel/openbabel - hongyi-zhao opened this issue 10 months ago
Creating a reduced version of openbabel for Python 3.11
github.com/openbabel/openbabel - sdr0598 opened this issue 11 months ago
github.com/openbabel/openbabel - sdr0598 opened this issue 11 months ago
obrms is not computing RMSDs for all conformations in a multimol2 file
github.com/openbabel/openbabel - isabellaguedes opened this issue 11 months ago
github.com/openbabel/openbabel - isabellaguedes opened this issue 11 months ago
E0020 The identifier ""strcasecmp"" is not defined plugin.h
github.com/openbabel/openbabel - chris9672 opened this issue 11 months ago
github.com/openbabel/openbabel - chris9672 opened this issue 11 months ago
Box and atom coordinate scaling not consistent when converting from GROMACS to LAMMPS
github.com/openbabel/openbabel - chw90 opened this issue 11 months ago
github.com/openbabel/openbabel - chw90 opened this issue 11 months ago
Kekulize bonds when converting sdf to mol2
github.com/openbabel/openbabel - andt88 opened this issue 11 months ago
github.com/openbabel/openbabel - andt88 opened this issue 11 months ago
Unable to compile Align-It with openbabel at the end of make
github.com/openbabel/openbabel - gryffNx opened this issue 11 months ago
github.com/openbabel/openbabel - gryffNx opened this issue 11 months ago
Parse error on line 4 (ATOM) : Unknown or inappropriate tag
github.com/openbabel/openbabel - NooraAz opened this issue 11 months ago
github.com/openbabel/openbabel - NooraAz opened this issue 11 months ago
Parsing error issue with obabel generated pdbqt files in vina
github.com/openbabel/openbabel - AlexisGGk opened this issue 11 months ago
github.com/openbabel/openbabel - AlexisGGk opened this issue 11 months ago
Implemented code for atom-typing to support the Alexandria force field.
github.com/openbabel/openbabel - dspoel opened this pull request 11 months ago
github.com/openbabel/openbabel - dspoel opened this pull request 11 months ago
pyttest_babel test passes on clean build
github.com/openbabel/openbabel - jfkonecn opened this pull request 12 months ago
github.com/openbabel/openbabel - jfkonecn opened this pull request 12 months ago
pytest_babel test fails on clean build
github.com/openbabel/openbabel - jfkonecn opened this issue 12 months ago
github.com/openbabel/openbabel - jfkonecn opened this issue 12 months ago
Upgrade hinformat.cpp InterX
github.com/openbabel/openbabel - ileontyev opened this pull request almost 1 year ago
github.com/openbabel/openbabel - ileontyev opened this pull request almost 1 year ago
_formatstodict is broken
github.com/openbabel/openbabel - gorrie06 opened this issue about 1 year ago
github.com/openbabel/openbabel - gorrie06 opened this issue about 1 year ago