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tbereau
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auto_martini
Automatic MARTINI parametrization of small organic molecules
GNU General Public License v2.0
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Bump actions/download-artifact from 2 to 4.1.7 in /.github/workflows
#52
dependabot[bot]
opened
1 month ago
0
Problems with installation
#51
LIVazquezS
opened
4 months ago
1
Update README.md with pip installation guide, by far the easiest way …
#50
HopeLynx
closed
5 months ago
1
Patch1
#49
anabiman
closed
6 months ago
1
Installation not working
#48
DaVer15
closed
5 months ago
7
How many heavy atoms can be processed[no reply required]
#47
webridging
opened
7 months ago
0
remove slack channel and re-trigger CI workflow
#46
anabiman
closed
7 months ago
1
Fix array dimension mismatch
#45
anabiman
closed
7 months ago
0
Can we ask one bead per heavy atom? [question]
#44
UnixJunkie
opened
7 months ago
2
pytest fail
#43
yajairazepeda
closed
7 months ago
5
ValueError: setting an array element with a sequence
#42
xw11111
closed
7 months ago
4
Meets ValueError when testing example molecules
#41
supernova4869
closed
1 year ago
6
No Metadata for AutoMartini
#40
achenie
closed
6 months ago
5
Installation instructions are incomplete
#39
w8jcik
opened
1 year ago
5
ALOGPS can't predict fragment
#38
luisakaermer
opened
1 year ago
2
martini3
#37
magdalenq
opened
1 year ago
3
The CG model for ethanol is different from the original paper
#36
zhenzey
closed
1 year ago
1
setup.py
#35
wywdemon
closed
1 year ago
0
auto_martini doesn't work for silica coarse graining
#34
saspanda19
opened
2 years ago
1
v0.2.0
#33
anabiman
closed
1 year ago
1
auto_martini fails 4 tests
#32
Peter-obi
closed
6 months ago
0
auto_martini as an interoperable component
#31
anabiman
opened
3 years ago
2
Update: v0.1.0
#30
anabiman
closed
3 years ago
1
Improving molecule sanitization
#29
anabiman
opened
3 years ago
1
VisibleDeprecationWarning
#28
mlhossen
closed
6 months ago
0
Max. number of attempts: 54517
#27
supernova4869
closed
3 years ago
1
Fixed not defined angle_list
#26
txemaotero
closed
3 years ago
0
"Missing parentheses in call to 'print'."
#25
ALANLI0258
opened
4 years ago
12
No output file
#24
zhongweishen
opened
4 years ago
8
Vcclabs website down - is it OK to use rdkit.Chem.Crippen module for ALOGP calculation?
#23
ljmartin
closed
4 years ago
2
how validate auto_martini itp
#22
georopon
closed
4 years ago
1
Error run auto_martini
#21
georopon
closed
4 years ago
2
Mismatch between dev branch and refactor branch result
#20
kkanekal
closed
4 years ago
5
v0.0.2-alpha
#19
anabiman
closed
5 years ago
0
Bead division problem
#18
wohawohaa
opened
5 years ago
7
No module named 'sanifix4'
#17
Rong0802
opened
5 years ago
7
package rdkit and smile format
#16
zineb1202
opened
5 years ago
8
Can't kekulize mol due to what appears to be a Boost Error
#15
shushanhe3
opened
5 years ago
3
LINCS warning
#14
cherpradyumnsharma
opened
6 years ago
3
the structure generated does not look right
#13
xyko15
closed
6 years ago
2
Auto_martini not working
#12
sizeineb
closed
5 months ago
30
Can't kekulize mol
#11
mewoo15
opened
7 years ago
4
raise Exception("Problem in smi2alogps %s" % smiFrag) Exception: Problem in smi2alogps [H]S(=O)=O
#10
SheenSun
closed
7 years ago
2
Mapping feature
#9
SGenheden
closed
7 years ago
0
Unstable simulation
#8
krlitros87
opened
7 years ago
4
Problem in 'smi2alogps %s" % smiFrag'
#7
Snehadixit1994
opened
7 years ago
20
Parametrization problems
#6
DanieleDiMarino
opened
8 years ago
3
Problem of “Aborted (core dumped) ”
#5
diaobk
opened
8 years ago
5
Problems with nitriles
#4
SGenheden
opened
8 years ago
2
TypeError: No registered converter was able to produce a C++ rvalue of type std::basic_string<wchar_t, std::char_traits<wchar_t>, std::allocator<wchar_t> > from this Python object of type NoneType
#3
filipsPL
closed
8 years ago
16
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