uibcdf/molsysmt issues and pull requests

#51 - Removing unnecessary

Pull Request - State: closed - Opened by dprada over 3 years ago

#51 - Removing unnecessary

Pull Request - State: closed - Opened by dprada over 3 years ago

#50 - Refactorization

Pull Request - State: closed - Opened by dprada over 3 years ago

#50 - Refactorization

Pull Request - State: closed - Opened by dprada over 3 years ago

#49 - Refactorization

Pull Request - State: closed - Opened by dprada over 3 years ago

#49 - Refactorization

Pull Request - State: closed - Opened by dprada over 3 years ago

#48 - Extract mmtf_MMTFDecoder from a mmtf_MMTFDecoder

Issue - State: open - Opened by dprada over 3 years ago

#48 - Extract mmtf_MMTFDecoder from a mmtf_MMTFDecoder

Issue - State: open - Opened by dprada over 3 years ago

#47 - A tool to work with the whole PDB database

Issue - State: open - Opened by dprada over 3 years ago
Labels: enhancement

#47 - A tool to work with the whole PDB database

Issue - State: open - Opened by dprada over 3 years ago
Labels: enhancement

#46 - Fixing work with string forms

Pull Request - State: closed - Opened by dprada over 3 years ago

#46 - Fixing work with string forms

Pull Request - State: closed - Opened by dprada over 3 years ago

#45 - Fixing yaml env files

Pull Request - State: closed - Opened by dprada over 3 years ago

#45 - Fixing yaml env files

Pull Request - State: closed - Opened by dprada over 3 years ago

#44 - Adding metadata to init.py

Pull Request - State: closed - Opened by dprada over 3 years ago

#44 - Adding metadata to init.py

Pull Request - State: closed - Opened by dprada over 3 years ago

#43 - There is a conflict to build the package for Linux 64 and Python 3.8

Issue - State: open - Opened by dprada over 3 years ago
Labels: bug

#43 - There is a conflict to build the package for Linux 64 and Python 3.8

Issue - State: open - Opened by dprada over 3 years ago
Labels: bug

#42 - Test to work with the GitHub Actions

Pull Request - State: closed - Opened by dprada over 3 years ago

#42 - Test to work with the GitHub Actions

Pull Request - State: closed - Opened by dprada over 3 years ago

#41 - Last corrections added to have the UIBCDF GitHub Actions working

Pull Request - State: closed - Opened by dprada over 3 years ago

#41 - Last corrections added to have the UIBCDF GitHub Actions working

Pull Request - State: closed - Opened by dprada over 3 years ago

#40 - Fixing typo en docs/conf.py

Pull Request - State: closed - Opened by dprada over 3 years ago

#40 - Fixing typo en docs/conf.py

Pull Request - State: closed - Opened by dprada over 3 years ago

#39 - Adding uibcdf/label/dev channel to conda-envs

Pull Request - State: closed - Opened by dprada over 3 years ago

#39 - Adding uibcdf/label/dev channel to conda-envs

Pull Request - State: closed - Opened by dprada over 3 years ago

#38 - Adding ambermd channel to conda-envs

Pull Request - State: closed - Opened by dprada over 3 years ago

#38 - Adding ambermd channel to conda-envs

Pull Request - State: closed - Opened by dprada over 3 years ago

#37 - Implementing for first time the UIBCDF GitHub Actions

Pull Request - State: closed - Opened by dprada over 3 years ago - 1 comment

#37 - Implementing for first time the UIBCDF GitHub Actions

Pull Request - State: closed - Opened by dprada over 3 years ago - 1 comment

#36 - Include rdkit molecular forms

Issue - State: open - Opened by dprada over 3 years ago
Labels: enhancement

#36 - Include rdkit molecular forms

Issue - State: open - Opened by dprada over 3 years ago
Labels: enhancement

#35 - Adding the object TrajectoryDict and the methods to wrap and unwrap p…

Pull Request - State: closed - Opened by dprada over 3 years ago

#35 - Adding the object TrajectoryDict and the methods to wrap and unwrap p…

Pull Request - State: closed - Opened by dprada over 3 years ago

#34 - Bugs fixed in mmtf_MMTFDecoder to MolSysMT conversion

Pull Request - State: closed - Opened by dprada over 3 years ago

#34 - Bugs fixed in mmtf_MMTFDecoder to MolSysMT conversion

Pull Request - State: closed - Opened by dprada over 3 years ago

#33 - A method is needed to create biological assemblies.

Issue - State: closed - Opened by dprada over 3 years ago
Labels: enhancement

#33 - A method is needed to create biological assemblies.

Issue - State: closed - Opened by dprada over 3 years ago
Labels: enhancement

#32 - Error converting system 1NCR: "The bioassembly has more than a transformation"

Issue - State: closed - Opened by dprada over 3 years ago - 4 comments
Labels: bug, enhancement

#32 - Error converting system 1NCR: "The bioassembly has more than a transformation"

Issue - State: closed - Opened by dprada over 3 years ago - 4 comments
Labels: bug, enhancement

#31 - Error viewing system 1TCD

Issue - State: closed - Opened by dprada over 3 years ago - 2 comments
Labels: bug

#31 - Error viewing system 1TCD

Issue - State: closed - Opened by dprada over 3 years ago - 2 comments
Labels: bug

#30 - Wrong topology in mdtraj.Topology from nv.datafiles.GRO

Issue - State: open - Opened by dprada over 3 years ago
Labels: bug

#30 - Wrong topology in mdtraj.Topology from nv.datafiles.GRO

Issue - State: open - Opened by dprada over 3 years ago
Labels: bug

#29 - Having our own trajectory file parsers would be more efficient

Issue - State: closed - Opened by dprada over 3 years ago - 2 comments
Labels: enhancement

#29 - Having our own trajectory file parsers would be more efficient

Issue - State: closed - Opened by dprada over 3 years ago - 2 comments
Labels: enhancement

#28 - Including extended PDB and CCD ID codes

Issue - State: open - Opened by dprada almost 4 years ago
Labels: enhancement

#28 - Including extended PDB and CCD ID codes

Issue - State: open - Opened by dprada almost 4 years ago
Labels: enhancement

#27 - An auxiliary library to cite everything that was used along a workflow has to be included

Issue - State: open - Opened by dprada almost 4 years ago - 2 comments
Labels: enhancement

#27 - An auxiliary library to cite everything that was used along a workflow has to be included

Issue - State: open - Opened by dprada almost 4 years ago - 2 comments
Labels: enhancement

#26 - A test battery is mandatory to make continuous integration

Issue - State: closed - Opened by dprada almost 4 years ago
Labels: enhancement

#26 - A test battery is mandatory to make continuous integration

Issue - State: closed - Opened by dprada almost 4 years ago
Labels: enhancement

#25 - Proteins, small molecules and entities names

Issue - State: open - Opened by dprada almost 4 years ago - 2 comments
Labels: bug

#25 - Proteins, small molecules and entities names

Issue - State: open - Opened by dprada almost 4 years ago - 2 comments
Labels: bug

#24 - Small bugs fixed in the hbonds branch

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

#24 - Small bugs fixed in the hbonds branch

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

#22 - Hbonds output formats

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

#22 - Hbonds output formats

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

#21 - Does a second molecular system makes sense as input argument of some methods?

Issue - State: closed - Opened by dprada almost 4 years ago - 1 comment
Labels: enhancement

#21 - Does a second molecular system makes sense as input argument of some methods?

Issue - State: closed - Opened by dprada almost 4 years ago - 1 comment
Labels: enhancement

#20 - Selection method with `within ... of` and `bonded to` implemented

Pull Request - State: closed - Opened by dprada almost 4 years ago

#20 - Selection method with `within ... of` and `bonded to` implemented

Pull Request - State: closed - Opened by dprada almost 4 years ago

#19 - Molecular system object implementation and PyUnitWizard

Pull Request - State: closed - Opened by dprada almost 4 years ago

#18 - Better way to introduce molecular simulation parameters in methods

Issue - State: closed - Opened by dprada almost 4 years ago
Labels: enhancement

#18 - Better way to introduce molecular simulation parameters in methods

Issue - State: closed - Opened by dprada almost 4 years ago
Labels: enhancement

#17 - All conversions writing a file have to have an output

Issue - State: closed - Opened by dprada about 4 years ago
Labels: enhancement

#17 - All conversions writing a file have to have an output

Issue - State: closed - Opened by dprada about 4 years ago
Labels: enhancement

#16 - A molecular system can be a set of items, not only one.

Issue - State: closed - Opened by dprada about 4 years ago
Labels: enhancement

#16 - A molecular system can be a set of items, not only one.

Issue - State: closed - Opened by dprada about 4 years ago
Labels: enhancement

#15 - Implementation of filter to import the classes from modules installed only.

Issue - State: closed - Opened by dprada about 4 years ago
Labels: enhancement

#15 - Implementation of filter to import the classes from modules installed only.

Issue - State: closed - Opened by dprada about 4 years ago
Labels: enhancement

#14 - Importing MolSysMT takes too much

Issue - State: closed - Opened by dprada about 4 years ago - 2 comments

#14 - Importing MolSysMT takes too much

Issue - State: closed - Opened by dprada about 4 years ago - 2 comments

#13 - Decorators should be included in the code to make it more readable

Issue - State: closed - Opened by dprada about 4 years ago
Labels: enhancement

#12 - Other Python libraries to be checked

Issue - State: open - Opened by dprada about 4 years ago - 5 comments

#11 - Other Python libraries to be checked

Issue - State: closed - Opened by dprada about 4 years ago

#10 - Change the units library

Issue - State: closed - Opened by dprada about 4 years ago - 2 comments
Labels: enhancement

#9 - Pytraj objects, syntaxis and engines in MolSysMT

Issue - State: open - Opened by dprada over 4 years ago

#8 - There are faster libraries to make queries in a DataFrame

Issue - State: open - Opened by dprada over 4 years ago - 2 comments

#7 - Faster graph tools

Issue - State: open - Opened by dprada over 4 years ago

#6 - Primera versión del objeto Composition y sus Elements

Pull Request - State: closed - Opened by dprada about 5 years ago

#5 - First version of elements

Pull Request - State: closed - Opened by dprada about 5 years ago

#4 - Propuesta elementos

Issue - State: closed - Opened by LMMV about 5 years ago - 1 comment

#3 - Error when importing MolModMT in Jupyter-lab

Issue - State: closed - Opened by AngelRuizMoreno over 5 years ago - 8 comments

#2 - Primer cambio en documentación del fichero solvate_box.py

Pull Request - State: closed - Opened by LMMV over 5 years ago - 1 comment

#1 - Secondary structure prediction for sequence segments

Issue - State: open - Opened by dprada almost 6 years ago - 1 comment

GitHub / uibcdf/molsysmt issues and pull requests