issues
search
Goodman-lab
/
DP5
Python workflow for DP5 and DP4 analysis of organic molecules
Other
173
stars
99
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
Can explain proper working such as specific file working or algorithm used in it
#91
prathamesh-24
closed
3 months ago
0
ConfPrune numpyfication
#90
ruslankotl
opened
7 months ago
0
SyntaxError: invalid syntax
#89
jintianyun56
opened
9 months ago
1
qml
#88
jintianyun56
closed
9 months ago
0
some wrong during running DP5
#87
1lingxi1296
opened
10 months ago
0
Rescale_DP5 error
#86
spectroscop
opened
10 months ago
0
Can't Processing Proton Spectrum
#85
AmonB
opened
10 months ago
0
Streamline Molecular Mechanics
#84
ruslankotl
opened
11 months ago
0
Patch 3
#83
ruslankotl
closed
11 months ago
0
Patch 4
#82
ruslankotl
closed
11 months ago
0
Update PyDP4.py
#81
ruslankotl
closed
11 months ago
0
Codebase restructure
#80
EdmundGoodman
closed
11 months ago
0
DP4 analysis using NMR descriptor file fails
#79
PeteGierth
opened
1 year ago
1
What does 'total_params' represent?
#78
mertyrdkl
opened
1 year ago
0
ValueError: negative dimensions are not allowed when processing proton
#77
jproman
opened
1 year ago
0
Proton_processing.py problem
#76
xhliu7
closed
1 year ago
1
DFT calculations only with the minimum energy from the conformational search?
#75
jproman
opened
1 year ago
0
Update README
#74
ruslankotl
closed
1 year ago
0
only carbon spectrum
#73
jkyan007
opened
1 year ago
0
AttributeError: 'str' object has no attribute 'extend'
#72
vas2201
opened
1 year ago
1
AttributeError: 'str' object has no attribute 'decode'. Did you mean: 'encode'?
#71
vas2201
opened
1 year ago
1
PyDP4_GUI Running failed : subprocess.CalledProcessError: Command '/utilities/sdconvert -isd *.sdf -omae *.mae' returned non-zero exit status 127.
#70
quochung2310
opened
1 year ago
1
Error in `python': double free or corruption (!prev)
#69
jproman
opened
1 year ago
2
libGL error: MESA-LOADER: failed to open crocus and swrast
#68
quochung2310
closed
1 year ago
3
ModuleNotFoundError: No module named 'matplotlib.backends.backend_qt4agg'
#67
quochung2310
closed
1 year ago
2
Create LICENSE.md
#66
Jonathan-Goodman
closed
1 year ago
0
SMARTS Parse Error
#65
BioGavin
opened
2 years ago
1
openbabel
#64
flatstik
closed
1 year ago
1
something wrong when candidate structure incorporating a"nitrone" group
#63
KPNK
opened
2 years ago
0
subprocess.CalledProcessError: Command '/utilities/sdconvert -isd /home/xu/Desktop/AT1_1.sdf -omae /home/xu/Desktop/AT1_1.mae' returned non-zero exit status 127.
#62
vvvvike
closed
1 year ago
1
I have encountered some problems, can anyone help me?
#61
LucasHaidar
closed
1 year ago
1
Timeouts
#60
flatstik
opened
2 years ago
7
Tinker error for ethylbenzene
#59
flatstik
closed
2 years ago
4
Implementation request: MOPAC as DFT program?
#58
flatstik
closed
2 years ago
2
Problem while running Tinker
#57
flatstik
closed
2 years ago
15
Problem with running Macromodel
#56
flatstik
closed
2 years ago
3
PyDP4: "no jobs to run"
#55
cfares
closed
2 years ago
1
Error during calculating DP5 probabilities
#54
whe280
closed
2 years ago
7
I have encountered some problems, can anyone help me solve them?
#53
minghaoDong
opened
2 years ago
1
qml module not found
#52
Alexander-Qi
closed
2 years ago
1
thinker hang out long time
#51
letitbezh
closed
2 years ago
1
not working with example data
#50
RonghuiZhou
closed
3 years ago
8
QbasicTimer : stop : Failed. Possibly trying to stop from a different thread
#49
vmarar
closed
3 years ago
16
Tinker
#48
whe280
closed
3 years ago
18
nwchem on multiple processors
#47
wsmts
closed
2 years ago
1
openbabel fail
#46
gkxiao
closed
3 years ago
9
sdf2tinkerxyz Error
#45
gkxiao
closed
3 years ago
1
sdf2tinkerxyz on large molecules
#44
zjp
closed
1 year ago
7
DP4-AI on Computational Clusters
#43
zjp
closed
3 years ago
1
calculating 1H J-coupling constants
#42
danny305
closed
3 years ago
1
Next