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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

Use include and source dirs provided by conda if in cond environment

cvjjm opened this pull request 5 days ago
Bump peter-evans/create-pull-request from 7.0.5 to 7.0.6

dependabot[bot] opened this pull request 14 days ago
unclear origin of timestamp by `obabel --version`

nbehrnd opened this issue 23 days ago
Can not convert pdbqt to mol2

He-Ziping opened this issue 23 days ago
fix(py): fix invalid escape sequence

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
test: use preferred format of add_test

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
build!: use CMake FindPython

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 1 month ago
build(intel): use CMake IPO and strip at linkage for Release build

e-kwsm opened this pull request about 1 month ago
Fix memory issues in ABINIT parser

tyler92 opened this pull request about 1 month ago
Fix memory issues in AOFORCE parser

tyler92 opened this pull request about 1 month ago
Support reactions in Ruby swig wrapper

romanbsd opened this pull request about 1 month ago
Fix crash when converting some bad CML to inchi

romanbsd opened this pull request about 1 month ago
Fix stack-buffer-overflow for SMILES format parser

tyler92 opened this pull request about 1 month ago
Add support for dipole moment and reformat with clang-format

ghutchis opened this pull request about 1 month ago
Bump actions/setup-python from 4 to 5

dependabot[bot] opened this pull request about 1 month ago
Bump peter-evans/create-pull-request from 3.8.0 to 7.0.5

dependabot[bot] opened this pull request about 1 month ago
Bump actions/checkout from 2 to 4

dependabot[bot] opened this pull request about 1 month ago
Bump github/codeql-action from 2 to 3

dependabot[bot] opened this pull request about 1 month ago
Bump actions/upload-artifact from 1 to 4

dependabot[bot] opened this pull request about 1 month ago
Add GitHub dependabot scanning for GitHub actions

ghutchis opened this pull request about 1 month ago
Fix stack-buffer-overflow for MOPAC format parser

tyler92 opened this pull request about 1 month ago
Implement fuzz_convert fuzzer

tyler92 opened this pull request about 1 month ago
Issue with Molecule Partitioning During PDB to PDBQT Conversion in Open Babel

hezhizhang-269 opened this issue about 1 month ago
Fix memory leak in Smilesformat

UnionTech-Software opened this pull request about 1 month ago
Ensure chains and residues are retained in FASTA generation

ghutchis opened this pull request about 1 month ago
hydrogen atom order in mol2 file

eisoab opened this issue about 2 months ago
New build: obgui failing

Javaslinger opened this issue about 2 months ago
could not set working directory in WSL

miroi opened this issue 2 months ago
Segfault when converting a specific InChI to SMILES

rickhelmus opened this issue 2 months ago
support for Python3.12

jonathaw opened this issue 3 months ago
Can I capture warning messages into a log file during executing pybel?

mainguyenanhvu opened this issue 3 months ago
Atom type assignment depends on order of atoms

dspoel opened this issue 3 months ago
option -g for cif to create _geom_bond in command line

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
Windows installer creates certain files only for the current user

cihlarma opened this issue 4 months ago
Autodock command error

maham29 opened this issue 4 months ago
Autodock command error

maham29 opened this issue 4 months ago
Fetch more recent rapidjson codebase rather than last release

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
obminimize: could not setup force field.

nilanjana1996 opened this issue 5 months ago
obabel -p on protein PDB file fails to kekulize Tryptophans

kimjc95 opened this issue 5 months ago
Don't crash on an invalid InChI

romanbsd opened this pull request 5 months ago
Linking on Windows (VS 2022) with CMake - missing lib file

AngstromZA opened this issue 5 months ago
IntelLLVM does not support `-ipo1`

e-kwsm opened this issue 5 months ago
Fail to read molecule.pdb while covalent docking

Brett628 opened this issue 5 months ago
Direct Comparison of `OBMol` and PyBel.Molecule Objects

KunhuanLiu opened this issue 5 months ago
obminimize: could not setup force field.

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
Errors in 3 D structure generation

LigandJed1 opened this issue 6 months ago
Converting to pdbqt gets rid of Hydrogen atom

Yannlefrancois opened this issue 6 months ago
Interoperability with MDAnalysis

lunamorrow opened this issue 6 months ago
a use-after-free issue on src/charges/fromfile.cpp#L114.

hokein opened this issue 6 months ago
Fix memory leak in InChi handling

romanbsd opened this pull request 6 months ago
Fix crash on specific CML format

romanbsd opened this pull request 6 months ago
Gasteiger Partial Charges Explanation

maciejwisniewski-drugdiscovery opened this issue 6 months ago
Converting reactions SMILES into cdxml format loses reactant/product information

RamziWeslati opened this issue 7 months ago
Restore compatibility with libxml 2.12.7

merkys opened this pull request 7 months ago
LICENSE clarification

hmacdope opened this issue 8 months ago
Formal releases or just continue to use the master branch

cwolcott opened this issue 8 months ago
Unexpected twisted double bond in output structure

arebruvold opened this issue 8 months ago
ReadyToInput member wasn't initialized

romanbsd opened this pull request 8 months ago
Clear ImplicitHydrogens on multi-fragment cdxml documents.

fredrikw opened this pull request 8 months ago
segfault when converting particular CDXML file

jasondbiggs opened this issue 8 months ago
Fix ASAN reported integer overflow

romanbsd opened this pull request 8 months ago
Support conversion to CMLR

romanbsd opened this pull request 8 months ago
Fix memory leaks for xmlChar allocated by libxml

romanbsd opened this pull request 8 months ago
documentation .bgf file format is missing

nbehrnd opened this issue 8 months ago
Correct identification of atom types of ionized molecules

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
openbabel==3.1.1 from conda-forge has incorrectly versioned BABEL_LIBDIR

mjw99 opened this issue 9 months ago
<< Compilation stop in: "Built target plugin_charges" >>

icamps opened this issue 9 months ago
Overlapping atoms after UFF optimisation

jennijones opened this issue 9 months ago
pip install openbabel failing in windows

X265065 opened this issue 9 months ago
obabel error on reading "Cl" as "l"

zubairhussain123 opened this issue 10 months ago
Change check for rpc/xdr.h

fredrikw opened this pull request 10 months ago
Openbabel not found in Jupyter Notebook

jennijones opened this issue 10 months ago
Fix failing test in testobconv_writers

fredrikw opened this pull request 10 months ago
Add RDFile support

tkzv opened this issue 10 months ago
How to batch convert crystal format(.cif) to 3dmesh format (.obj) by using openbabel？

SteelDominic opened this issue 10 months ago
crystal(.cif,.pdb.etc)covert to print 3d format .stl ,open babel cannot cov

SteelDominic opened this issue 10 months ago
Make CorrectForPH respect perceived chains.

fredrikw opened this pull request 10 months ago
Adding hydrogens with -p messes up the entire structure (not only residue numbers and names)

kalinni opened this issue 11 months ago
errors in --gen3d

cassguff opened this issue 11 months ago
Make OpenBabel read pymatgen format

correaa opened this issue 11 months ago
obabel add SMILES stereocenter `@`/`@@` to achiral unsaturated spiro compounds

e-kwsm opened this issue 11 months ago
Failed to compiling the python bindings.

hongyi-zhao opened this issue 11 months ago
Creating a reduced version of openbabel for Python 3.11

sdr0598 opened this issue 11 months ago
obrms is not computing RMSDs for all conformations in a multimol2 file

isabellaguedes opened this issue 11 months ago
E0020 The identifier ""strcasecmp"" is not defined plugin.h

chris9672 opened this issue 11 months ago
Box and atom coordinate scaling not consistent when converting from GROMACS to LAMMPS

chw90 opened this issue 12 months ago
Kekulize bonds when converting sdf to mol2

andt88 opened this issue 12 months ago
Unable to compile Align-It with openbabel at the end of make

gryffNx opened this issue 12 months ago
Parse error on line 4 (ATOM) : Unknown or inappropriate tag

NooraAz opened this issue 12 months ago
Parsing error issue with obabel generated pdbqt files in vina

AlexisGGk opened this issue 12 months ago
Implemented code for atom-typing to support the Alexandria force field.

dspoel opened this pull request 12 months ago
pyttest_babel test passes on clean build

jfkonecn opened this pull request about 1 year ago
pytest_babel test fails on clean build

jfkonecn opened this issue about 1 year ago