tbereau auto_martini issues

tbereau / auto_martini

Automatic MARTINI parametrization of small organic molecules

GNU General Public License v2.0

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issues

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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