Ecosyste.ms: Issues

An open API service for providing issue and pull request metadata for open source projects.

GitHub / OpenFreeEnergy/kartograf issues and pull requests

#81 - switch to team authorship

Pull Request - State: closed - Opened by atravitz 2 months ago - 1 comment

#80 - Add Zenodo link to the readme

Pull Request - State: closed - Opened by jthorton 2 months ago - 1 comment

#79 - Add pre-commit and lint

Issue - State: open - Opened by jthorton 2 months ago - 3 comments
Labels: enhancement

#78 - Pin to python >=3.10

Pull Request - State: closed - Opened by jthorton 2 months ago - 1 comment

#77 - Add rever for changelog and backfill news

Pull Request - State: closed - Opened by jthorton 2 months ago - 1 comment

#76 - Add zenodo?

Issue - State: closed - Opened by IAlibay 3 months ago - 2 comments

#75 - Drop PyPi deployment?

Issue - State: open - Opened by IAlibay 3 months ago

#74 - Change authors

Issue - State: closed - Opened by IAlibay 3 months ago

#73 - Increase python pin to >3.10

Issue - State: closed - Opened by IAlibay 3 months ago

#72 - Release v1.1.0

Issue - State: open - Opened by IAlibay 3 months ago - 1 comment

#71 - ProteinComponent mapping tutorial

Issue - State: open - Opened by jthorton 3 months ago
Labels: documentation

#70 - Update README.md

Pull Request - State: closed - Opened by computerscienceiscool 3 months ago - 1 comment

#69 - Change hydrogen on hydrogen mapping default to True

Pull Request - State: open - Opened by jthorton 3 months ago - 3 comments

#68 - Add more documentation on filtering order and default filters

Issue - State: open - Opened by jthorton 3 months ago
Labels: documentation

#67 - Make atom and ring hybridization filters consistent

Issue - State: open - Opened by jthorton 3 months ago
Labels: enhancement

#67 - Make atom and ring hybridization filters consistent

Issue - State: open - Opened by jthorton 3 months ago
Labels: enhancement

#66 - Minor Docs clean up

Pull Request - State: closed - Opened by jthorton 3 months ago - 1 comment

#65 - Fix ring hybridization filter

Pull Request - State: closed - Opened by jthorton 3 months ago - 3 comments

#65 - Fix ring hybridization filter

Pull Request - State: closed - Opened by jthorton 3 months ago - 3 comments

#64 - Change optional filter ordering

Pull Request - State: closed - Opened by jthorton 3 months ago - 1 comment

#63 - Add release notes/changelog

Issue - State: closed - Opened by jthorton 3 months ago
Labels: documentation

#63 - Add release notes/changelog

Issue - State: open - Opened by jthorton 3 months ago
Labels: documentation

#62 - `filter_hybridization_rings` fails on non-ring atoms

Issue - State: closed - Opened by jthorton 3 months ago - 2 comments
Labels: bug

#62 - `filter_hybridization_rings` fails on non-ring atoms

Issue - State: closed - Opened by jthorton 3 months ago - 2 comments
Labels: bug

#61 - The ordering of filters can give broken ring mappings

Issue - State: closed - Opened by jthorton 3 months ago
Labels: bug

#60 - Review docstrings and type hints

Issue - State: open - Opened by jthorton 3 months ago
Labels: documentation

#60 - Review docstrings and type hints

Issue - State: open - Opened by jthorton 3 months ago
Labels: documentation

#59 - Review default settings for filters

Issue - State: closed - Opened by IAlibay 3 months ago - 2 comments

#58 - Clean up links in docs

Issue - State: closed - Opened by jthorton 3 months ago
Labels: documentation

#58 - Clean up links in docs

Issue - State: closed - Opened by jthorton 3 months ago
Labels: documentation

#57 - Switch to cdist in the distance matrix calculation

Issue - State: open - Opened by jthorton 3 months ago

#57 - Switch to cdist in the distance matrix calculation

Issue - State: open - Opened by jthorton 3 months ago

#56 - Fix fused ring mappings

Pull Request - State: closed - Opened by jthorton 3 months ago - 6 comments

#56 - Fix fused ring mappings

Pull Request - State: closed - Opened by jthorton 3 months ago - 6 comments

#55 - Review existence of atom_mapping_scorer for 2.0

Issue - State: open - Opened by IAlibay 3 months ago

#55 - Review existence of atom_mapping_scorer for 2.0

Issue - State: open - Opened by IAlibay 3 months ago

#54 - Remove not tested scorer

Pull Request - State: closed - Opened by RiesBen 4 months ago - 6 comments

#54 - Remove not tested scorer

Pull Request - State: closed - Opened by RiesBen 4 months ago - 6 comments

#53 - Fix codecov action conditional

Pull Request - State: closed - Opened by IAlibay 5 months ago - 1 comment

#53 - Fix codecov action conditional

Pull Request - State: closed - Opened by IAlibay 5 months ago - 1 comment

#52 - Expanding test cases

Issue - State: open - Opened by ijpulidos 5 months ago - 1 comment

#51 - Clarify warnings when mappings cannot be found

Issue - State: open - Opened by IAlibay 5 months ago

#51 - Clarify warnings when mappings cannot be found

Issue - State: open - Opened by IAlibay 5 months ago

#48 - Swap out from personal email

Pull Request - State: closed - Opened by IAlibay 6 months ago - 2 comments

#47 - Mapping multi chain components

Pull Request - State: closed - Opened by RiesBen 6 months ago - 7 comments

#46 - Mapping multimer protein components

Issue - State: closed - Opened by ijpulidos 6 months ago - 3 comments
Labels: priority:high

#45 - Create CITATION.cff

Pull Request - State: closed - Opened by RiesBen 6 months ago - 2 comments
Labels: documentation

#45 - Create CITATION.cff

Pull Request - State: closed - Opened by RiesBen 6 months ago - 2 comments
Labels: documentation

#44 - fused ring atom mapping/scoring for single/hybrid topology methods

Issue - State: closed - Opened by JenkeScheen 9 months ago - 4 comments

#44 - fused ring atom mapping/scoring for single/hybrid topology methods

Issue - State: closed - Opened by JenkeScheen 9 months ago - 4 comments

#43 - Update CI

Pull Request - State: closed - Opened by IAlibay 10 months ago - 1 comment

#43 - Update CI

Pull Request - State: closed - Opened by IAlibay 10 months ago - 1 comment

#42 - Remove untested Scorer.

Pull Request - State: closed - Opened by RiesBen 10 months ago - 2 comments

#42 - Remove untested Scorer.

Pull Request - State: closed - Opened by RiesBen 10 months ago - 2 comments

#41 - Filter that disallows hybridization changes

Issue - State: closed - Opened by hannahbaumann 10 months ago - 2 comments
Labels: enhancement, question

#41 - Filter that disallows hybridization changes

Issue - State: closed - Opened by hannahbaumann 10 months ago - 2 comments
Labels: enhancement, question

#40 - problems with pip installation

Issue - State: closed - Opened by David-Araripe 10 months ago - 4 comments
Labels: enhancement

#40 - problems with pip installation

Issue - State: closed - Opened by David-Araripe 10 months ago - 4 comments
Labels: enhancement

#39 - Update element_change.py

Pull Request - State: closed - Opened by RiesBen 11 months ago - 1 comment
Labels: bug

#39 - Update element_change.py

Pull Request - State: closed - Opened by RiesBen 11 months ago - 1 comment
Labels: bug

#37 - filter_atoms_h_only_h_mapped filters even mapped heavy atoms

Issue - State: closed - Opened by okbckim about 1 year ago - 2 comments
Labels: bug

#36 - ring hybridization filter

Pull Request - State: closed - Opened by RiesBen about 1 year ago - 2 comments
Labels: enhancement

#36 - ring hybridization filter

Pull Request - State: closed - Opened by RiesBen about 1 year ago - 2 comments
Labels: enhancement

#35 - adding hybridization change filter

Pull Request - State: closed - Opened by RiesBen about 1 year ago - 3 comments

#35 - adding hybridization change filter

Pull Request - State: closed - Opened by RiesBen about 1 year ago - 3 comments

#34 - Add Filter for Non-Heavy to Heavy

Issue - State: closed - Opened by RiesBen about 1 year ago - 1 comment
Labels: enhancement

#34 - Add Filter for Non-Heavy to Heavy

Issue - State: closed - Opened by RiesBen about 1 year ago - 1 comment
Labels: enhancement

#33 - Make Mapper tokenizable

Pull Request - State: closed - Opened by richardjgowers about 1 year ago - 2 comments

#33 - Make Mapper tokenizable

Pull Request - State: closed - Opened by richardjgowers about 1 year ago - 2 comments

#32 - Add deps to colab notebook

Pull Request - State: closed - Opened by mikemhenry about 1 year ago - 3 comments

#32 - Add deps to colab notebook

Pull Request - State: closed - Opened by mikemhenry about 1 year ago - 3 comments

#31 - include date in cache key

Pull Request - State: closed - Opened by mikemhenry about 1 year ago - 1 comment

#30 - Disallow mapping of rings with different hybridization

Issue - State: closed - Opened by hannahbaumann about 1 year ago - 10 comments
Labels: enhancement

#29 - Update Install Instructions + May Other Fixes

Pull Request - State: closed - Opened by mikemhenry about 1 year ago - 2 comments

#28 - Update index.rst

Pull Request - State: closed - Opened by RiesBen about 1 year ago

#27 - Docs

Pull Request - State: closed - Opened by RiesBen about 1 year ago - 1 comment
Labels: documentation

#26 - Docs: Installation

Issue - State: closed - Opened by RiesBen about 1 year ago

#25 - MultiState Enablement

Issue - State: open - Opened by RiesBen about 1 year ago
Labels: enhancement

#24 - Docs: Fix Docstring search for References

Issue - State: closed - Opened by RiesBen about 1 year ago
Labels: bug, documentation

#23 - Docs: write usage example/Tutorial

Issue - State: closed - Opened by RiesBen about 1 year ago
Labels: documentation

#22 - Docs: write section for atom Scorers

Issue - State: closed - Opened by RiesBen about 1 year ago
Labels: documentation

#21 - Docs: write section for atomalignments

Issue - State: open - Opened by RiesBen about 1 year ago
Labels: documentation

#20 - Docs: write section for atomMapping and Filters

Issue - State: closed - Opened by RiesBen about 1 year ago
Labels: documentation

#19 - ring filters - make sure the bool flag does what it should!

Issue - State: closed - Opened by RiesBen over 1 year ago
Labels: enhancement, refactor

#18 - Go over docs and improve

Issue - State: closed - Opened by RiesBen over 1 year ago

#17 - Refactor

Pull Request - State: closed - Opened by RiesBen over 1 year ago - 3 comments
Labels: refactor

#16 - Switch to OFE theme and remove redundant CSS

Pull Request - State: closed - Opened by Yoshanuikabundi over 1 year ago - 1 comment

#15 - Flips scores, 1.0 is good, 0.0 is bad

Pull Request - State: closed - Opened by richardjgowers over 1 year ago - 1 comment

#14 - add the whole_rings filter to defaults

Pull Request - State: closed - Opened by richardjgowers over 1 year ago - 2 comments

#13 - document filter function

Issue - State: closed - Opened by richardjgowers over 1 year ago

#12 - Expanding for multistates

Pull Request - State: open - Opened by RiesBen over 1 year ago - 8 comments
Labels: enhancement

#11 - Minor Update

Pull Request - State: closed - Opened by RiesBen over 1 year ago - 1 comment

#10 - Refactoring & Docs

Pull Request - State: closed - Opened by RiesBen over 1 year ago - 2 comments

#9 - Add filters

Pull Request - State: closed - Opened by richardjgowers over 1 year ago - 2 comments

#8 - stylistic fixups

Pull Request - State: closed - Opened by richardjgowers over 1 year ago - 1 comment

#7 - Update README.md

Pull Request - State: closed - Opened by RiesBen almost 2 years ago

#6 - Update README.md

Pull Request - State: closed - Opened by RiesBen almost 2 years ago

#5 - Release 0.0.3

Pull Request - State: closed - Opened by mikemhenry almost 2 years ago