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openbabel / openbabel

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

http://openbabel.org/

GNU General Public License v2.0

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issues

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Fix ASAN reported integer overflow

#2695 romanbsd opened 1 week ago
0
Support conversion to CMLR

#2694 romanbsd opened 1 week ago
0
Fix memory leaks for xmlChar allocated by libxml

#2693 romanbsd opened 1 week ago
1
documentation .bgf file format is missing

#2692 nbehrnd opened 1 week ago
0
Correct identification of atom types of ionized molecules

#2691 husakm opened 2 weeks ago
9
When I convert the ligands to pdbqt, the q values are 0

#2690 apaydinemre closed 2 weeks ago
3
openbabel==3.1.1 from conda-forge has incorrectly versioned BABEL_LIBDIR

#2689 mjw99 opened 4 weeks ago
1
<< Compilation stop in: "Built target plugin_charges" >>

#2688 icamps opened 1 month ago
4
Overlapping atoms after UFF optimisation

#2687 jennijones closed 1 month ago
4
pip install openbabel failing in windows

#2686 X265065 opened 1 month ago
2
obabel error on reading "Cl" as "l"

#2685 zubairhussain123 opened 1 month ago
3
Change check for rpc/xdr.h

#2684 fredrikw opened 1 month ago
1
Openbabel not found in Jupyter Notebook

#2683 jennijones closed 1 month ago
4
Fix failing test in testobconv_writers

#2682 fredrikw closed 2 months ago
0
Add RDFile support

#2681 tkzv opened 2 months ago
3
How to batch convert crystal format(.cif) to 3dmesh format (.obj) by using openbabel？

#2680 SteelDominic opened 2 months ago
1
crystal(.cif,.pdb.etc)covert to print 3d format .stl ,open babel cannot cov

#2679 SteelDominic opened 2 months ago
8
Make CorrectForPH respect perceived chains.

#2678 fredrikw opened 2 months ago
0
Adding hydrogens with -p messes up the entire structure (not only residue numbers and names)

#2677 kalinni opened 2 months ago
15
errors in --gen3d

#2676 cassguff opened 2 months ago
8
Make OpenBabel read pymatgen format

#2675 correaa opened 2 months ago
0
obabel add SMILES stereocenter `@`/`@@` to achiral unsaturated spiro compounds

#2674 e-kwsm opened 2 months ago
1
Failed to compiling the python bindings.

#2673 hongyi-zhao closed 2 months ago
7
Creating a reduced version of openbabel for Python 3.11

#2672 sdr0598 closed 3 months ago
3
obrms is not computing RMSDs for all conformations in a multimol2 file

#2671 isabellaguedes opened 3 months ago
3
E0020 The identifier ""strcasecmp"" is not defined plugin.h

#2670 chris9672 opened 3 months ago
2
Box and atom coordinate scaling not consistent when converting from GROMACS to LAMMPS

#2669 chw90 opened 3 months ago
1
Kekulize bonds when converting sdf to mol2

#2668 and-tos opened 3 months ago
2
Unable to compile Align-It with openbabel at the end of make

#2667 gryffNx opened 3 months ago
3
Parse error on line 4 (ATOM) : Unknown or inappropriate tag

#2666 NooraAz closed 3 months ago
6
Parsing error issue with obabel generated pdbqt files in vina

#2665 AlexisGGk closed 3 months ago
11
Implemented code for atom-typing to support the Alexandria force field.

#2664 dspoel opened 3 months ago
1
pyttest_babel test passes on clean build

#2663 jfkonecn closed 2 weeks ago
5
pytest_babel test fails on clean build

#2662 jfkonecn opened 4 months ago
1
Upgrade hinformat.cpp InterX

#2661 ileontyev opened 4 months ago
1
_formatstodict is broken

#2660 gorrie06 opened 4 months ago
1
python depend failed

#2659 mintuos opened 4 months ago
5
slurmstepd-falkor7: error: Step 1141809.0 exceeded memory limit (41393168 > 20971520), being killed srun: Exceeded job memory limit

#2658 ivzzognam closed 5 months ago
0
slurmstepd-falkor7: error: Step 1141810.0 exceeded memory limit (52917772 > 20971520), being killed srun: Exceeded job memory limit

#2657 ivzzognam closed 5 months ago
3
OpenBabel determines incorrect sum formula

#2656 schatzsc opened 5 months ago
11
cml conversion to smiles - extra implicit hydrogens added to files with explicit hydrogens

#2655 kmlefran opened 5 months ago
1
Add more cjson features, including conformer energies

#2654 ghutchis closed 5 months ago
0
Fix parsing "Gaussian" vibration output from xtb program

#2653 ghutchis closed 5 months ago
0
Frequencies from g98 file converted incorrectly

#2652 matterhorn103 closed 5 months ago
2
Is there any routine to check the 3D validity of a molecule

#2651 AlexisGeorgiou opened 5 months ago
3
numerous vulnerabilities reported by cisco TALOS

#2650 ajakk opened 5 months ago
4
Proper aromatic support for CML

#2649 fredrikw closed 5 months ago
0
Remove redundant SSSR rings based on bond paths

#2648 fredrikw opened 5 months ago
7
--delete option is not working properly

#2647 ivok2002 opened 5 months ago
1
CML Aromatic Bonds not being written

#2646 kmlefran closed 5 months ago
8