tbereau/auto_martini

Issues

• Problems with installation

  #51 opened 6 months ago by LIVazquezS
  1

• outdated rdkit?

  #2 opened 7 months ago by fmqeisfeld
  1

• Auto_martini not working

  #12 opened 7 months ago by sizeineb
  30

• Installation not working

  #48 opened 7 months ago by DaVer15
  7

• No Metadata for AutoMartini

  #40 opened 7 months ago by achenie
  5

• VisibleDeprecationWarning

  #28 opened 7 months ago by mlhossen
  0

• auto_martini fails 4 tests

  #32 opened 7 months ago by Peter-obi
  0

• How many heavy atoms can be processed[no reply required]

  #47 opened 8 months ago by webridging
  0

• auto_martini doesn't work for silica coarse graining

  #34 opened 2 years ago by saspanda19
  1

• Meets ValueError when testing example molecules

  #41 opened a year ago by supernova4869
  6

• ValueError: setting an array element with a sequence

  #42 opened 9 months ago by xw11111
  4

• pytest fail

  #43 opened 9 months ago by yajairazepeda
  5

• Can we ask one bead per heavy atom? [question]

  #44 opened 9 months ago by UnixJunkie
  2

• martini3

  #37 opened 2 years ago by magdalenq
  3

• Installation instructions are incomplete

  #39 opened a year ago by w8jcik
  5

• ALOGPS can't predict fragment

  #38 opened 2 years ago by luisakaermer
  2

• The CG model for ethanol is different from the original paper

  #36 opened 2 years ago by zhenzey
  1

• setup.py

  #35 opened 2 years ago by wywdemon
  0

• Can't kekulize mol

  #11 opened 7 years ago by mewoo15
  4

• 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 opened 9 years ago by filipsPL
  16

• auto_martini as an interoperable component

  #31 opened 4 years ago by anabiman
  2

• Improving molecule sanitization

  #29 opened 4 years ago by anabiman
  1

• "Missing parentheses in call to 'print'."

  #25 opened 4 years ago by ALANLI0258
  15

• Max. number of attempts: 54517

  #27 opened 4 years ago by supernova4869
  1

• Parametrization problems

  #6 opened 8 years ago by DanieleDiMarino
  3

• No output file

  #24 opened 4 years ago by zhongweishen
  8

• Bead division problem

  #18 opened 5 years ago by wohawohaa
  7

• Vcclabs website down - is it OK to use rdkit.Chem.Crippen module for ALOGP calculation?

  #23 opened 5 years ago by ljmartin
  2

• Error run auto_martini

  #21 opened 5 years ago by georopon
  2

• how validate auto_martini itp

  #22 opened 5 years ago by georopon
  1

• Mismatch between dev branch and refactor branch result

  #20 opened 5 years ago by kkanekal
  5

• No module named 'sanifix4'

  #17 opened 5 years ago by Rong0802
  7

• Problem in 'smi2alogps %s" % smiFrag'

  #7 opened 8 years ago by Snehadixit1994
  20

• package rdkit and smile format

  #16 opened 6 years ago by zineb1202
  8

• Unstable simulation

  #8 opened 8 years ago by krlitros87
  4

• Can't kekulize mol due to what appears to be a Boost Error

  #15 opened 6 years ago by shushanhe3
  3

• LINCS warning

  #14 opened 6 years ago by cherpradyumnsharma
  3

• the structure generated does not look right

  #13 opened 6 years ago by xyko15
  2

• raise Exception("Problem in smi2alogps %s" % smiFrag) Exception: Problem in smi2alogps [H]S(=O)=O

  #10 opened 7 years ago by SheenSun
  2

• Problem of “Aborted (core dumped) ”

  #5 opened 9 years ago by diaobk
  5

• Problems with nitriles

  #4 opened 9 years ago by SGenheden
  2

• Assertion `!posix::pthread_mutex_destroy(&m)' failed.

  #1 opened 9 years ago by schneiderfelipe
  10