Mesnage-Org/pgfinder issues and pull requests

#99 - Implement a "smoke test" to ensure the CLI entrypoint works

Issue - State: closed - Opened by ns-rse over 2 years ago
Labels: enhancement

#98 - Fix Jupyter notebook

Issue - State: closed - Opened by smesnage over 2 years ago - 5 comments
Labels: bug, help wanted

#97 - 7 | Parameterisation

Pull Request - State: closed - Opened by ns-rse over 2 years ago - 12 comments

#96 - 89 | Add an entry point for ease of use.

Pull Request - State: closed - Opened by ns-rse over 2 years ago - 3 comments

#95 - Ns rse/93 fix ghpages

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

#94 - 92 | Adds binder links to run notebooks against specific tagged versions

Pull Request - State: closed - Opened by ns-rse over 2 years ago - 3 comments

#93 - Publishing of documentation to GitHub pages has now broken

Issue - State: closed - Opened by ns-rse over 2 years ago
Labels: documentation

#92 - Configure binder to run of a specific tagged version of pgfinder

Issue - State: closed - Opened by ns-rse over 2 years ago - 1 comment
Labels: enhancement, Priority Task

#91 - Add a ChangeLog and include it in the documentation

Issue - State: closed - Opened by ns-rse over 2 years ago - 2 comments
Labels: documentation

#90 - Adding an entry point

Pull Request - State: closed - Opened by ns-rse over 2 years ago - 3 comments

#89 - Create an entry point for find_pg

Issue - State: closed - Opened by ns-rse over 2 years ago

#88 - Deploy ReadTheDocs via GitHub Pages

Pull Request - State: closed - Opened by ns-rse over 2 years ago - 15 comments

#87 - Ns rse/86 raw data df attr

Pull Request - State: closed - Opened by ns-rse over 2 years ago - 2 comments

#86 - Missing attribute on raw_data_df

Issue - State: closed - Opened by ns-rse over 2 years ago

#85 - 84 | Log to current directory rather than parent

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

#84 - Important stuff to check: Jupyter notebook does not work

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

#81 - Minor formatting changes for output

Issue - State: closed - Opened by smesnage over 2 years ago - 10 comments
Labels: enhancement, needs long format

#80 - Create Delta ppm column in the matching output

Issue - State: closed - Opened by smesnage over 2 years ago - 9 comments
Labels: enhancement, Priority Task, needs long format

#79 - Semantics update

Pull Request - State: closed - Opened by Ankur-AVP-Patel over 2 years ago - 1 comment

#78 - Use pathlib and f-strings throughout for directory and filename manipulation.

Issue - State: closed - Opened by ns-rse almost 3 years ago - 1 comment

#76 - Typehints for all functions

Issue - State: closed - Opened by ns-rse almost 3 years ago - 1 comment

#73 - Remove hard coded variables to config file

Issue - State: closed - Opened by bobturneruk almost 3 years ago - 4 comments

#72 - Enable releases to ORDA

Issue - State: closed - Opened by bobturneruk almost 3 years ago - 1 comment

#71 - Delete columns from output

Pull Request - State: closed - Opened by Ankur-AVP-Patel almost 3 years ago - 3 comments

#70 - Change the word "library" for "database in the Jupyter notebook interface!

Issue - State: closed - Opened by smesnage almost 3 years ago - 3 comments

#66 - Amend modifications names

Issue - State: closed - Opened by smesnage about 3 years ago - 3 comments

#62 - Create a mass calculator

Issue - State: closed - Opened by smesnage about 3 years ago - 6 comments

#59 - Add test for ftrs files

Pull Request - State: closed - Opened by bobturneruk about 3 years ago

#58 - Better error message when no matches found.

Pull Request - State: closed - Opened by bobturneruk about 3 years ago

#57 - Better error message on no matches

Pull Request - State: closed - Opened by bobturneruk about 3 years ago

#55 - Correct interactive notebook link

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

#54 - Define bonds in structure name

Pull Request - State: closed - Opened by Ankur-AVP-Patel over 3 years ago

#53 - O acetylation support

Pull Request - State: closed - Opened by Ankur-AVP-Patel over 3 years ago

#50 - Allow upload >10mb files (ftrs)

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

#49 - Added ppm and time delta widgets

Pull Request - State: closed - Opened by Ankur-AVP-Patel almost 4 years ago - 4 comments

#48 - Fix ftrs upload in GUI

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

#46 - Gui elements

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

#45 - Hide code

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

#44 - Make a pip-installable package

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

#42 - Fix and tidy notebook demo

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

#40 - Remove the need for Conda

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

#39 - Rebase revert

Pull Request - State: closed - Opened by Ankur-AVP-Patel almost 4 years ago

#37 - Expanded multimers

Pull Request - State: closed - Opened by Ankur-AVP-Patel almost 4 years ago - 4 comments

#32 - Build a readthedocs site

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

#12 - Extend readme

Issue - State: closed - Opened by bobturneruk over 4 years ago - 1 comment

#11 - Docstrings

Issue - State: open - Opened by bobturneruk over 4 years ago - 6 comments
Labels: documentation

#10 - Provide a package on PyPI

Issue - State: closed - Opened by bobturneruk over 4 years ago - 2 comments

#7 - Consider further parametersation

Issue - State: closed - Opened by bobturneruk over 4 years ago - 3 comments

#3 - Unit tests

Issue - State: open - Opened by bobturneruk over 4 years ago - 2 comments
Labels: tests

GitHub / Mesnage-Org/pgfinder issues and pull requests