Ecosyste.ms: OpenCollective

An open API service for software projects hosted on Open Collective.

openbabel

We're on a mission to speak the many languages of chemical data
Collective - Host: opensource - https://opencollective.com/openbabel - Code: https://github.com/openbabel/openbabel

python depend failed

github.com/openbabel/openbabel - mintuos opened this issue about 1 year ago
slurmstepd-falkor7: error: Step 1141809.0 exceeded memory limit (41393168 > 20971520), being killed srun: Exceeded job memory limit

github.com/openbabel/openbabel - ivzzognam opened this issue about 1 year ago
slurmstepd-falkor7: error: Step 1141810.0 exceeded memory limit (52917772 > 20971520), being killed srun: Exceeded job memory limit

github.com/openbabel/openbabel - ivzzognam opened this issue about 1 year ago
OpenBabel determines incorrect sum formula

github.com/openbabel/openbabel - schatzsc opened this issue about 1 year ago
cml conversion to smiles - extra implicit hydrogens added to files with explicit hydrogens

github.com/openbabel/openbabel - kmlefran opened this issue about 1 year ago
Add more cjson features, including conformer energies

github.com/openbabel/openbabel - ghutchis opened this pull request about 1 year ago
Fix parsing "Gaussian" vibration output from xtb program

github.com/openbabel/openbabel - ghutchis opened this pull request about 1 year ago
Frequencies from g98 file converted incorrectly

github.com/openbabel/openbabel - matterhorn103 opened this issue about 1 year ago
Is there any routine to check the 3D validity of a molecule

github.com/openbabel/openbabel - AlexisGeorgiou opened this issue about 1 year ago
numerous vulnerabilities reported by cisco TALOS

github.com/openbabel/openbabel - ajakk opened this issue about 1 year ago
Proper aromatic support for CML

github.com/openbabel/openbabel - fredrikw opened this pull request about 1 year ago
Remove redundant SSSR rings based on bond paths

github.com/openbabel/openbabel - fredrikw opened this pull request about 1 year ago
--delete option is not working properly

github.com/openbabel/openbabel - ivok2002 opened this issue about 1 year ago
CML Aromatic Bonds not being written

github.com/openbabel/openbabel - kmlefran opened this issue about 1 year ago
openbabel.org with ERR_TOO_MANY_REDIRECTS

github.com/openbabel/openbabel - j3mdamas opened this issue about 1 year ago
Not generating the same torsion lists for conformers

github.com/openbabel/openbabel - pyrodancer123 opened this issue about 1 year ago
`openbabel.org` site is down

github.com/openbabel/openbabel - chenrui333 opened this issue about 1 year ago
openbabel not honoring keyword option for mopac conversion

github.com/openbabel/openbabel - peabreu opened this issue about 1 year ago
Unexpected behaviour in SSSR routine - wrong sub rings

github.com/openbabel/openbabel - Mblakey opened this issue about 1 year ago
Make sure to add cell vectors & space group info to CJSON

github.com/openbabel/openbabel - ghutchis opened this pull request about 1 year ago
access record count by the compiled obabel executable

github.com/openbabel/openbabel - nbehrnd opened this issue about 1 year ago
I meet a problem when i use --gen3D in openbabel 3.1.1

github.com/openbabel/openbabel - zengdashi opened this issue about 1 year ago
Support for segment names in pdb files

github.com/openbabel/openbabel - dkoes opened this pull request about 1 year ago
Wrong enegy values when converting Gaussian .log files to .xyz files

github.com/openbabel/openbabel - Astro-Aionia opened this issue about 1 year ago
Add support for range-based for loops

github.com/openbabel/openbabel - timvdm opened this pull request about 1 year ago
Fix bug in distance geometry code

github.com/openbabel/openbabel - timvdm opened this pull request about 1 year ago
obconformer does not find the most stable conformation of a cyclic compound (e.g. cyclohexane chair)

github.com/openbabel/openbabel - e-kwsm opened this issue about 1 year ago
obabel uses single thread

github.com/openbabel/openbabel - avinashkarkada opened this issue about 1 year ago
Ambiguous stereochemistry in -opng

github.com/openbabel/openbabel - Quaddroo opened this issue about 1 year ago
There was a problem with file 2020_refined_lig_sdf/1e1v_ligand.sdf: Sanitization error: Can't kekulize mol.

github.com/openbabel/openbabel - Dadiao-shuai opened this issue over 1 year ago
By default do not wrap atomic coordinates to the unit cell

github.com/openbabel/openbabel - ghutchis opened this pull request over 1 year ago
curl: (60) SSL certificate problem: certificate has expired

github.com/openbabel/openbabel - ivzzognam opened this issue over 1 year ago
problem openbabel installation

github.com/openbabel/openbabel - ivzzognam opened this issue over 1 year ago
Command obrms not found

github.com/openbabel/openbabel - 1980whisky opened this issue over 1 year ago
Bonded charged hydrogen atoms are silently removed from the SMILES output

github.com/openbabel/openbabel - vaitkus opened this issue over 1 year ago
Molecular formula calculation from SMILES sometimes does not include H atoms from brackets

github.com/openbabel/openbabel - vaitkus opened this issue over 1 year ago
XYZ to SDF no formal charges

github.com/openbabel/openbabel - JSLJ23 opened this issue over 1 year ago
How to use OBGraphSym.GetSymmetry

github.com/openbabel/openbabel - 545487677 opened this issue over 1 year ago
visualization of Markush structures

github.com/openbabel/openbabel - nbehrnd opened this issue over 1 year ago
Import Openbabel error from Python calling

github.com/openbabel/openbabel - tgupta2222 opened this issue over 1 year ago
Assertion failure in rapidjson when using output of Avogadro2

github.com/openbabel/openbabel - jakiki6 opened this issue over 1 year ago
Error with python bindings while compilation

github.com/openbabel/openbabel - tgupta2222 opened this issue over 1 year ago
Valence error (pdb->pdbqt->pdb)

github.com/openbabel/openbabel - AustinApple opened this issue over 1 year ago
Add some features for Organometallic molecules

github.com/openbabel/openbabel - Jesnm01 opened this pull request over 1 year ago
Issue with building Openbabel-3.1.1

github.com/openbabel/openbabel - tgupta2222 opened this issue over 1 year ago
It can not convert elements such as Li, Mg from gro to pdb

github.com/openbabel/openbabel - y805939188 opened this issue over 1 year ago
Missing file: data/ring-fragments-index.txt

github.com/openbabel/openbabel - oboril opened this issue over 1 year ago
Fix potential crash reading and writing CJSON files

github.com/openbabel/openbabel - ghutchis opened this pull request over 1 year ago
obabel output tabs and spaces

github.com/openbabel/openbabel - dgcovell opened this issue over 1 year ago
Incorrect? atom types in SDF -> Mol2 conversion (O.3 vs O.2)

github.com/openbabel/openbabel - AlexW12344 opened this issue over 1 year ago
parse cdxml

github.com/openbabel/openbabel - xinwoyouyou opened this issue over 1 year ago
obrms improvements

github.com/openbabel/openbabel - dkoes opened this pull request over 1 year ago
Bug in SMARTS string for CH-acidic and/or CH-acidic_strong

github.com/openbabel/openbabel - FLessi opened this issue over 1 year ago
Hello

github.com/openbabel/openbabel - FLessi opened this issue over 1 year ago
Hi there!

github.com/openbabel/openbabel - FLessi opened this issue over 1 year ago
2 tests fail

github.com/openbabel/openbabel - yurivict opened this issue over 1 year ago
Non standard residue names get reset after calling `GetResidue()`.

github.com/openbabel/openbabel - bisejdiu opened this issue over 1 year ago
OpenBabel cannot write output file

github.com/openbabel/openbabel - vidinjo opened this issue over 1 year ago
Fixed alignment of partial charges for PDBQT-files

github.com/openbabel/openbabel - flatstik opened this pull request over 1 year ago
Failed to kekulize from MOL2 to PDB

github.com/openbabel/openbabel - flatstik opened this issue over 1 year ago
Some source code packages could not find Python3 library during installation

github.com/openbabel/openbabel - HoaSoup opened this issue over 1 year ago
fix bug when read gro file as first residue idx is 0

github.com/openbabel/openbabel - DStarEpoch opened this pull request over 1 year ago
Linking fails

github.com/openbabel/openbabel - meerfrau opened this issue over 1 year ago
Fix bug in pubchem json coordinate writing

github.com/openbabel/openbabel - magnusrahm opened this pull request over 1 year ago
Erroneously aligned columns on pdbqt -type conversions <-- merge request

github.com/openbabel/openbabel - flatstik opened this issue over 1 year ago
.xyz -> .smi bug when converting oximes.

github.com/openbabel/openbabel - apshay opened this issue over 1 year ago
So many errors on make test in openbabel 3.1.1

github.com/openbabel/openbabel - jmechua-itsrdc opened this issue over 1 year ago
updated runner python setup

github.com/openbabel/openbabel - Mblakey opened this pull request over 1 year ago
Wiswesser

github.com/openbabel/openbabel - Mblakey opened this pull request over 1 year ago
Wiswesser

github.com/openbabel/openbabel - Mblakey opened this pull request over 1 year ago
ERROR in compiling orcaformat.cpp

github.com/openbabel/openbabel - lcmj520 opened this issue over 1 year ago
CIF: behaviour inconsistency between Hermann–Mauguin short and full notations if symmetry operations are insufficient

github.com/openbabel/openbabel - e-kwsm opened this issue over 1 year ago
SMILES -> OXYZ coordinate generation --gen3D not correctly identifying forcefield

github.com/openbabel/openbabel - raulorteg opened this issue over 1 year ago
InChI normalization schema

github.com/openbabel/openbabel - drjahu opened this issue over 1 year ago
AddAtom argument constness

github.com/openbabel/openbabel - correaa opened this pull request over 1 year ago
AddAtom/InsertAtom could return a pointer to the inserted atom

github.com/openbabel/openbabel - correaa opened this issue over 1 year ago
Do fingerprints change between OpenBabel releases?

github.com/openbabel/openbabel - drjahu opened this issue over 1 year ago
use simple cube format for molecules with single grid

github.com/openbabel/openbabel - correaa opened this pull request over 1 year ago
Correct way to deal with dialects for output of CUBE files

github.com/openbabel/openbabel - correaa opened this issue over 1 year ago
Test case fail because of syntax error in testdistgeom.py

github.com/openbabel/openbabel - zimb3l-priv opened this issue almost 2 years ago
Improper torsion calculation in GAFF

github.com/openbabel/openbabel - niko-pd opened this issue almost 2 years ago
bs format doesn't seem to work

github.com/openbabel/openbabel - chrisewels opened this issue almost 2 years ago
Allylic Radicals: Open Babel Error in Do 3D coordinate generation failed

github.com/openbabel/openbabel - jacosand opened this issue almost 2 years ago
OpenBabel3Config.cmake to keep include information

github.com/openbabel/openbabel - correaa opened this pull request almost 2 years ago
Errors while running CTest

github.com/openbabel/openbabel - d9748336 opened this issue almost 2 years ago
The edge prediction from xyz is suboptimal.

github.com/openbabel/openbabel - HongxinXiang opened this issue almost 2 years ago
Need Pip Support for v3.1.1.1

github.com/openbabel/openbabel - fyffep opened this issue almost 2 years ago
Install error. macOS Ventura

github.com/openbabel/openbabel - izxle opened this issue almost 2 years ago
refactor: remove deprecated std::bind2nd

github.com/openbabel/openbabel - e-kwsm opened this pull request almost 2 years ago
OpenBabel3Config.cmake: "The following imported targets are referenced but are missing: maeparse coordgen"

github.com/openbabel/openbabel - chedatomasz opened this issue almost 2 years ago
Failed to kekulize aromatic bonds in OBMol::PerceiveBondOrders

github.com/openbabel/openbabel - roshkjr opened this issue almost 2 years ago
update of the documentation yields 2 checks to fail

github.com/openbabel/openbabel - nbehrnd opened this issue almost 2 years ago
correct an ommision, complete output option

github.com/openbabel/openbabel - nbehrnd opened this pull request almost 2 years ago
VASP: write fractional coordinates

github.com/openbabel/openbabel - e-kwsm opened this issue almost 2 years ago
fix: vaspformat

github.com/openbabel/openbabel - e-kwsm opened this pull request almost 2 years ago
An error occurred when compiling openbabel-java.cpp with g++

github.com/openbabel/openbabel - A-pppp opened this issue almost 2 years ago
unable to download the version openbabel -3.1.1 -x64.exe

github.com/openbabel/openbabel - dahai7719 opened this issue almost 2 years ago
Failed to kekulize aromatic bonds in OBMol

github.com/openbabel/openbabel - PepperLee-sm opened this issue almost 2 years ago
Can't convert file from PDB to PDBQT

github.com/openbabel/openbabel - phamthanhbinh157 opened this issue almost 2 years ago
Fixed a bug that C.ar was converted to C3 when reading mol2 files

github.com/openbabel/openbabel - gfzhou opened this pull request almost 2 years ago