Ecosyste.ms: Issues

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GitHub / tbereau/auto_martini issues and pull requests

#37 - martini3

Issue - State: open - Opened by magdalenq almost 2 years ago - 1 comment

#36 - The CG model for ethanol is different from the original paper

Issue - State: closed - Opened by zhenzey almost 2 years ago - 1 comment

#35 - setup.py

Issue - State: closed - Opened by wywdemon about 2 years ago

#34 - auto_martini doesn't work for silica coarse graining

Issue - State: open - Opened by saspanda19 over 2 years ago

#33 - v0.2.0

Pull Request - State: closed - Opened by anabiman over 2 years ago - 1 comment

#32 - auto_martini fails 4 tests

Issue - State: open - Opened by Peter-obi almost 3 years ago

#31 - auto_martini as an interoperable component

Issue - State: open - Opened by anabiman almost 4 years ago - 2 comments
Labels: question

#30 - Update: v0.1.0

Pull Request - State: closed - Opened by anabiman almost 4 years ago - 1 comment

#29 - Improving molecule sanitization

Issue - State: open - Opened by anabiman almost 4 years ago - 1 comment
Labels: enhancement

#28 - VisibleDeprecationWarning

Issue - State: open - Opened by mlhossen about 4 years ago

#27 - Max. number of attempts: 54517

Issue - State: closed - Opened by supernovaZhangJiaXing about 4 years ago - 1 comment

#26 - Fixed not defined angle_list

Pull Request - State: closed - Opened by txemaotero over 4 years ago

#25 - "Missing parentheses in call to 'print'."

Issue - State: open - Opened by ALANLI0258 over 4 years ago - 12 comments

#24 - No output file

Issue - State: open - Opened by zhongweishen over 4 years ago - 8 comments

#22 - how validate auto_martini itp

Issue - State: closed - Opened by georopon almost 5 years ago - 1 comment

#21 - Error run auto_martini

Issue - State: closed - Opened by georopon almost 5 years ago - 2 comments

#20 - Mismatch between dev branch and refactor branch result

Issue - State: closed - Opened by kkanekal over 5 years ago - 5 comments

#19 - v0.0.2-alpha

Pull Request - State: closed - Opened by anabiman over 5 years ago

#18 - Bead division problem

Issue - State: open - Opened by wohawohaa over 5 years ago - 7 comments

#17 - No module named 'sanifix4'

Issue - State: open - Opened by Rong0802 over 5 years ago - 7 comments

#16 - package rdkit and smile format

Issue - State: open - Opened by zineb1202 over 5 years ago - 8 comments

#15 - Can't kekulize mol due to what appears to be a Boost Error

Issue - State: open - Opened by shushanhe3 over 6 years ago - 3 comments

#14 - LINCS warning

Issue - State: open - Opened by cherpradyumnsharma over 6 years ago - 3 comments

#13 - the structure generated does not look right

Issue - State: closed - Opened by xyko15 over 6 years ago - 2 comments

#12 - Auto_martini not working

Issue - State: open - Opened by sizeineb almost 7 years ago - 30 comments

#11 - Can't kekulize mol

Issue - State: open - Opened by mewoo15 over 7 years ago - 4 comments

#9 - Mapping feature

Pull Request - State: closed - Opened by SGenheden over 7 years ago

#8 - Unstable simulation

Issue - State: open - Opened by krlitros87 almost 8 years ago - 4 comments

#7 - Problem in 'smi2alogps %s" % smiFrag'

Issue - State: open - Opened by Snehadixit1994 about 8 years ago - 20 comments

#6 - Parametrization problems

Issue - State: open - Opened by DanieleDiMarino over 8 years ago - 3 comments

#5 - Problem of “Aborted (core dumped) ”

Issue - State: open - Opened by diaobk almost 9 years ago - 5 comments

#4 - Problems with nitriles

Issue - State: open - Opened by SGenheden almost 9 years ago - 2 comments

#2 - outdated rdkit?

Issue - State: open - Opened by fmqeisfeld over 9 years ago - 1 comment

#1 - Assertion `!posix::pthread_mutex_destroy(&m)' failed.

Issue - State: closed - Opened by schneiderfelipe over 9 years ago - 10 comments