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josejimenezluna
/
delfta
Δ-QML for medicinal chemistry
GNU Affero General Public License v3.0
95
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16
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Cannot download files
#85
miquelduranfrigola
closed
4 months ago
4
Using QMugs as a Pytorch Geometric dataset
#84
arunraja-hub
closed
5 months ago
1
E_gap doesn't always equal E_lumo - E_homo
#83
varys50
closed
6 months ago
1
Fix docs build
#82
cisert
closed
1 year ago
0
conda package fix - no need for crossbuild
#81
josejimenezluna
closed
1 year ago
1
deprecate py37
#80
josejimenezluna
closed
1 year ago
2
Support for python 3.9 and deprecate 3.7
#79
josejimenezluna
closed
1 year ago
0
CVE-2007-4559 Patch
#78
TrellixVulnTeam
closed
1 year ago
1
Installation: Docker image missing libXau.so.6
#77
jugoetz
opened
1 year ago
1
tarfile.ReadError
#76
rflameiro
closed
2 years ago
3
Updated links
#75
cisert
closed
2 years ago
0
PR v0.8.0 (updated energy/WBO models)
#74
cisert
closed
2 years ago
0
wbonew
#73
josejimenezluna
closed
2 years ago
1
add ignore_checks flag in calculator
#72
josejimenezluna
closed
2 years ago
0
xtb refactor for fully-connected graph
#71
josejimenezluna
closed
2 years ago
2
remove explicit offset_idx arguments from calculator methods
#70
josejimenezluna
closed
3 years ago
2
Remove `offset_idx` function argument in calculator
#69
josejimenezluna
closed
3 years ago
0
Parallelize xtb code
#68
josejimenezluna
closed
2 years ago
0
Added support for multiple models.
#67
cisert
closed
3 years ago
0
Set xTB environment variables automatically
#66
cisert
closed
3 years ago
0
Independent results for 3 runs of EGNN over QM9
#65
josejimenezluna
closed
3 years ago
0
Profile code via vTune
#64
josejimenezluna
closed
2 years ago
0
Provide single-task models for all endpoints
#63
josejimenezluna
closed
3 years ago
0
Reading Wiberg bond orders from xTB output.
#62
cisert
closed
3 years ago
1
Add WBOs to test_calculator.py
#61
cisert
closed
3 years ago
0
covalent bond check between openbabel & xtb
#60
josejimenezluna
closed
3 years ago
0
bond order calculation when calling run_xtb_calc
#59
josejimenezluna
closed
3 years ago
0
Updated model download link + single task energy delta architecture.
#58
cisert
closed
3 years ago
1
Tutorials
#57
cisert
closed
3 years ago
2
Bring tutorials up to date with master
#56
cisert
closed
3 years ago
0
Check windows installation
#55
josejimenezluna
closed
3 years ago
1
Make sure the calculator uses the optimized mol if xtbopt=True
#54
cisert
closed
3 years ago
1
Benchmark speed
#53
josejimenezluna
closed
3 years ago
0
Check whether GPU passthrough works in container
#52
josejimenezluna
closed
3 years ago
1
Updated sphinx documentation & landing page. Added some docstrings.
#51
cisert
closed
3 years ago
1
Xtb error propagation
#50
cisert
closed
3 years ago
0
Push container to Dockerhub
#49
josejimenezluna
closed
3 years ago
0
Adapt tests to run with num_mols > batch_size
#48
cisert
closed
3 years ago
0
Add WBO to docstrings and calculator options once available.
#47
cisert
closed
3 years ago
0
fix missing channels issue during conda install
#46
josejimenezluna
closed
3 years ago
0
add osx build when making repo public
#45
josejimenezluna
closed
3 years ago
0
Bring xtb_error_propagation up to date with master
#44
cisert
closed
3 years ago
0
Merge info_warn into master
#43
cisert
closed
3 years ago
0
Add xtbopt tests
#42
cisert
closed
3 years ago
1
Improve info and warning logging.
#41
cisert
closed
3 years ago
0
Add xTB error propagation
#40
cisert
closed
3 years ago
0
added more consistent progress bars
#39
josejimenezluna
closed
3 years ago
0
Fix tests to refer to correct directory
#38
cisert
closed
3 years ago
0
Added test_calculator and updated predict tutorial.
#37
cisert
closed
3 years ago
0
Skip molecules with errors (returning NaN) instead of breaking calculation.
#36
cisert
closed
3 years ago
1
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