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github.com/openbabel/openbabel
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
https://github.com/openbabel/openbabel
Fix cdjson
gregmagdits opened this pull request 4 days ago
gregmagdits opened this pull request 4 days ago
How to get molecular mechanic atom types form Open Babel ?
husakm opened this issue 6 days ago
husakm opened this issue 6 days ago
Specification of the force filed type ...
husakm opened this issue 6 days ago
husakm opened this issue 6 days ago
test_align_4: failed Error regular expression found in output
sagitter opened this issue 6 days ago
sagitter opened this issue 6 days ago
Most molecules not converted when building fast search from large smi file
pak-bioinformatics opened this issue 9 days ago
pak-bioinformatics opened this issue 9 days ago
obminimize giving faulty output!
nilanjana1996 opened this issue 15 days ago
nilanjana1996 opened this issue 15 days ago
pybel readstring produces incorrect molecule for 'cdjson' format
gregmagdits opened this issue 16 days ago
gregmagdits opened this issue 16 days ago
Use include and source dirs provided by conda if in cond environment
cvjjm opened this pull request 19 days ago
cvjjm opened this pull request 19 days ago
Regression in SMILES 'anti-canonical' output
baoilleach opened this issue 21 days ago
baoilleach opened this issue 21 days ago
Bump peter-evans/create-pull-request from 7.0.5 to 7.0.6
dependabot[bot] opened this pull request 29 days ago
dependabot[bot] opened this pull request 29 days ago
unclear origin of timestamp by `obabel --version`
nbehrnd opened this issue about 1 month ago
nbehrnd opened this issue about 1 month ago
Can not convert pdbqt to mol2
He-Ziping opened this issue about 1 month ago
He-Ziping opened this issue about 1 month ago
fix(py): fix invalid escape sequence
e-kwsm opened this pull request about 1 month ago
e-kwsm opened this pull request about 1 month ago
test: remove ADD_PYTHON_TEST
e-kwsm opened this pull request about 1 month ago
e-kwsm opened this pull request about 1 month ago
test: use preferred format of add_test
e-kwsm opened this pull request about 1 month ago
e-kwsm opened this pull request about 1 month ago
test name conflict: test_conversion_1
e-kwsm opened this issue about 1 month ago
e-kwsm opened this issue about 1 month ago
build!: use CMake FindPython
e-kwsm opened this pull request about 1 month ago
e-kwsm opened this pull request about 1 month ago
pybindtest_obconv_writers test spuriously fails due to floating-point error
e-kwsm opened this issue about 2 months ago
e-kwsm opened this issue about 2 months ago
build(intel): use CMake IPO and strip at linkage for Release build
e-kwsm opened this pull request about 2 months ago
e-kwsm opened this pull request about 2 months ago
Fix memory issues in ABINIT parser
tyler92 opened this pull request about 2 months ago
tyler92 opened this pull request about 2 months ago
Fix memory issues in AOFORCE parser
tyler92 opened this pull request about 2 months ago
tyler92 opened this pull request about 2 months ago
Support reactions in Ruby swig wrapper
romanbsd opened this pull request about 2 months ago
romanbsd opened this pull request about 2 months ago
Fix crash when converting some bad CML to inchi
romanbsd opened this pull request about 2 months ago
romanbsd opened this pull request about 2 months ago
Fix stack-buffer-overflow for SMILES format parser
tyler92 opened this pull request about 2 months ago
tyler92 opened this pull request about 2 months ago
Add support for dipole moment and reformat with clang-format
ghutchis opened this pull request about 2 months ago
ghutchis opened this pull request about 2 months ago
Bump actions/setup-python from 4 to 5
dependabot[bot] opened this pull request about 2 months ago
dependabot[bot] opened this pull request about 2 months ago
Bump peter-evans/create-pull-request from 3.8.0 to 7.0.5
dependabot[bot] opened this pull request about 2 months ago
dependabot[bot] opened this pull request about 2 months ago
Bump github/codeql-action from 2 to 3
dependabot[bot] opened this pull request about 2 months ago
dependabot[bot] opened this pull request about 2 months ago
Bump actions/checkout from 2 to 4
dependabot[bot] opened this pull request about 2 months ago
dependabot[bot] opened this pull request about 2 months ago
Bump actions/upload-artifact from 1 to 4
dependabot[bot] opened this pull request about 2 months ago
dependabot[bot] opened this pull request about 2 months ago
Add GitHub dependabot scanning for GitHub actions
ghutchis opened this pull request about 2 months ago
ghutchis opened this pull request about 2 months ago
Fix stack-buffer-overflow for MOPAC format parser
tyler92 opened this pull request about 2 months ago
tyler92 opened this pull request about 2 months ago
Implement fuzz_convert fuzzer
tyler92 opened this pull request about 2 months ago
tyler92 opened this pull request about 2 months ago
Issue with Molecule Partitioning During PDB to PDBQT Conversion in Open Babel
hezhizhang-269 opened this issue about 2 months ago
hezhizhang-269 opened this issue about 2 months ago
Fix memory leak in Smilesformat
UnionTech-Software opened this pull request about 2 months ago
UnionTech-Software opened this pull request about 2 months ago
Ensure chains and residues are retained in FASTA generation
ghutchis opened this pull request about 2 months ago
ghutchis opened this pull request about 2 months ago
hydrogen atom order in mol2 file
eisoab opened this issue 2 months ago
eisoab opened this issue 2 months ago
New build: obgui failing
Javaslinger opened this issue 2 months ago
Javaslinger opened this issue 2 months ago
could not set working directory in WSL
miroi opened this issue 3 months ago
miroi opened this issue 3 months ago
Segfault when converting a specific InChI to SMILES
rickhelmus opened this issue 3 months ago
rickhelmus opened this issue 3 months ago
support for Python3.12
jonathaw opened this issue 3 months ago
jonathaw opened this issue 3 months ago
Can I capture warning messages into a log file during executing pybel?
mainguyenanhvu opened this issue 4 months ago
mainguyenanhvu opened this issue 4 months ago
Atom type assignment depends on order of atoms
dspoel opened this issue 4 months ago
dspoel opened this issue 4 months ago
option -g for cif to create _geom_bond in command line
mersadkhan opened this issue 4 months ago
mersadkhan opened this issue 4 months ago
Is retaining an empty bond block in the sdf file necessary?
nbehrnd opened this issue 4 months ago
nbehrnd opened this issue 4 months ago
Windows installer creates certain files only for the current user
cihlarma opened this issue 4 months ago
cihlarma opened this issue 4 months ago
Autodock command error
maham29 opened this issue 4 months ago
maham29 opened this issue 4 months ago
Autodock command error
maham29 opened this issue 4 months ago
maham29 opened this issue 4 months ago
Fetch more recent rapidjson codebase rather than last release
matterhorn103 opened this pull request 4 months ago
matterhorn103 opened this pull request 4 months ago
The PDBQT files appear distorted after being converted from the SDF format!
nilanjana1996 opened this issue 5 months ago
nilanjana1996 opened this issue 5 months ago
obminimize: could not setup force field.
nilanjana1996 opened this issue 5 months ago
nilanjana1996 opened this issue 5 months ago
obabel -p on protein PDB file fails to kekulize Tryptophans
kimjc95 opened this issue 5 months ago
kimjc95 opened this issue 5 months ago
Don't crash on an invalid InChI
romanbsd opened this pull request 5 months ago
romanbsd opened this pull request 5 months ago
Linking on Windows (VS 2022) with CMake - missing lib file
AngstromZA opened this issue 6 months ago
AngstromZA opened this issue 6 months ago
IntelLLVM does not support `-ipo1`
e-kwsm opened this issue 6 months ago
e-kwsm opened this issue 6 months ago
Fail to read molecule.pdb while covalent docking
Brett628 opened this issue 6 months ago
Brett628 opened this issue 6 months ago
Direct Comparison of `OBMol` and PyBel.Molecule Objects
KunhuanLiu opened this issue 6 months ago
KunhuanLiu opened this issue 6 months ago
obminimize: could not setup force field.
hackerzone85 opened this issue 6 months ago
hackerzone85 opened this issue 6 months ago
How to rearrange Pybel objects according to the order of atoms in a SMILES string.
kronos7777777 opened this issue 6 months ago
kronos7777777 opened this issue 6 months ago
Errors in 3 D structure generation
LigandJed1 opened this issue 6 months ago
LigandJed1 opened this issue 6 months ago
Converting to pdbqt gets rid of Hydrogen atom
Yannlefrancois opened this issue 6 months ago
Yannlefrancois opened this issue 6 months ago
Interoperability with MDAnalysis
lunamorrow opened this issue 6 months ago
lunamorrow opened this issue 6 months ago
a use-after-free issue on src/charges/fromfile.cpp#L114.
hokein opened this issue 7 months ago
hokein opened this issue 7 months ago
Fix memory leak in InChi handling
romanbsd opened this pull request 7 months ago
romanbsd opened this pull request 7 months ago
Fix crash on specific CML format
romanbsd opened this pull request 7 months ago
romanbsd opened this pull request 7 months ago
Gasteiger Partial Charges Explanation
maciejwisniewski-drugdiscovery opened this issue 7 months ago
maciejwisniewski-drugdiscovery opened this issue 7 months ago
Converting reactions SMILES into cdxml format loses reactant/product information
RamziWeslati opened this issue 7 months ago
RamziWeslati opened this issue 7 months ago
Restore compatibility with libxml 2.12.7
merkys opened this pull request 7 months ago
merkys opened this pull request 7 months ago
LICENSE clarification
hmacdope opened this issue 8 months ago
hmacdope opened this issue 8 months ago
Formal releases or just continue to use the master branch
cwolcott opened this issue 8 months ago
cwolcott opened this issue 8 months ago
Unexpected twisted double bond in output structure
arebruvold opened this issue 8 months ago
arebruvold opened this issue 8 months ago
ReadyToInput member wasn't initialized
romanbsd opened this pull request 8 months ago
romanbsd opened this pull request 8 months ago
Clear ImplicitHydrogens on multi-fragment cdxml documents.
fredrikw opened this pull request 8 months ago
fredrikw opened this pull request 8 months ago
segfault when converting particular CDXML file
jasondbiggs opened this issue 8 months ago
jasondbiggs opened this issue 8 months ago
Fix ASAN reported integer overflow
romanbsd opened this pull request 9 months ago
romanbsd opened this pull request 9 months ago
Support conversion to CMLR
romanbsd opened this pull request 9 months ago
romanbsd opened this pull request 9 months ago
Fix memory leaks for xmlChar allocated by libxml
romanbsd opened this pull request 9 months ago
romanbsd opened this pull request 9 months ago
documentation .bgf file format is missing
nbehrnd opened this issue 9 months ago
nbehrnd opened this issue 9 months ago
Correct identification of atom types of ionized molecules
husakm opened this issue 9 months ago
husakm opened this issue 9 months ago
When I convert the ligands to pdbqt, the q values are 0
apaydinemre opened this issue 9 months ago
apaydinemre opened this issue 9 months ago
openbabel==3.1.1 from conda-forge has incorrectly versioned BABEL_LIBDIR
mjw99 opened this issue 10 months ago
mjw99 opened this issue 10 months ago
<< Compilation stop in: "Built target plugin_charges" >>
icamps opened this issue 10 months ago
icamps opened this issue 10 months ago
Overlapping atoms after UFF optimisation
jennijones opened this issue 10 months ago
jennijones opened this issue 10 months ago
pip install openbabel failing in windows
X265065 opened this issue 10 months ago
X265065 opened this issue 10 months ago
obabel error on reading "Cl" as "l"
zubairhussain123 opened this issue 10 months ago
zubairhussain123 opened this issue 10 months ago
Change check for rpc/xdr.h
fredrikw opened this pull request 10 months ago
fredrikw opened this pull request 10 months ago
Openbabel not found in Jupyter Notebook
jennijones opened this issue 10 months ago
jennijones opened this issue 10 months ago
Fix failing test in testobconv_writers
fredrikw opened this pull request 11 months ago
fredrikw opened this pull request 11 months ago
Add RDFile support
tkzv opened this issue 11 months ago
tkzv opened this issue 11 months ago
How to batch convert crystal format(.cif) to 3dmesh format (.obj) by using openbabel?
SteelDominic opened this issue 11 months ago
SteelDominic opened this issue 11 months ago
crystal(.cif,.pdb.etc)covert to print 3d format .stl ,open babel cannot cov
SteelDominic opened this issue 11 months ago
SteelDominic opened this issue 11 months ago
Make CorrectForPH respect perceived chains.
fredrikw opened this pull request 11 months ago
fredrikw opened this pull request 11 months ago
Adding hydrogens with -p messes up the entire structure (not only residue numbers and names)
kalinni opened this issue 11 months ago
kalinni opened this issue 11 months ago
errors in --gen3d
cassguff opened this issue 11 months ago
cassguff opened this issue 11 months ago
Make OpenBabel read pymatgen format
correaa opened this issue 11 months ago
correaa opened this issue 11 months ago
obabel add SMILES stereocenter `@`/`@@` to achiral unsaturated spiro compounds
e-kwsm opened this issue 11 months ago
e-kwsm opened this issue 11 months ago
Failed to compiling the python bindings.
hongyi-zhao opened this issue 12 months ago
hongyi-zhao opened this issue 12 months ago
Creating a reduced version of openbabel for Python 3.11
sdr0598 opened this issue 12 months ago
sdr0598 opened this issue 12 months ago
obrms is not computing RMSDs for all conformations in a multimol2 file
isabellaguedes opened this issue 12 months ago
isabellaguedes opened this issue 12 months ago
E0020 The identifier ""strcasecmp"" is not defined plugin.h
chris9672 opened this issue 12 months ago
chris9672 opened this issue 12 months ago