Ecosyste.ms: Issues

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

GitHub / hannbus/ChemIcal-DatasEt-comparatoR issues and pull requests

#75 - draw_molecules with smi input does not work

Issue - State: open - Opened by hannbus 11 months ago - 6 comments
Labels: bug

#74 - feat: add Release Please action

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

#73 - fix: update readthedocs

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

#72 - fix: Add time to PDF report #65

Pull Request - State: closed - Opened by Kohulan over 1 year ago - 6 comments
Labels: enhancement

#71 - Dev hannah

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

#67 - Fix duplicate search

Issue - State: closed - Opened by OBrink over 1 year ago - 8 comments

#66 - Examples for every methods in the documentation/doc strings

Issue - State: closed - Opened by OBrink over 1 year ago
Labels: documentation, enhancement, wontfix, To Do

#65 - Add date + time of the analysis in the PDF report

Issue - State: closed - Opened by OBrink over 1 year ago
Labels: enhancement

#64 - Use different symbols for PCA plots for chemical space visualisation

Issue - State: closed - Opened by OBrink over 1 year ago
Labels: enhancement, wontfix

#63 - Would it be possible to show the molecules in the intersections?

Issue - State: closed - Opened by OBrink over 1 year ago
Labels: enhancement, question, not planned

#62 - Use identifier or position in SD file to report duplicates

Issue - State: closed - Opened by OBrink over 1 year ago - 5 comments

#61 - fix: Modify Lipinski Violations #59

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

#60 - Duplicates in workflow datasets

Issue - State: closed - Opened by JonasSchaub over 1 year ago - 2 comments
Labels: question

#59 - Switch Lipinski rule violations to RDKit-native functionality?

Issue - State: closed - Opened by JonasSchaub over 1 year ago - 2 comments

#58 - Molecule sanitization check at import

Issue - State: closed - Opened by JonasSchaub over 1 year ago - 1 comment
Labels: question

#57 - fix: use chemplot with user defined fingerprints @Kohulan

Pull Request - State: closed - Opened by Kohulan over 1 year ago - 13 comments
Labels: bug

#56 - Merge main

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

#55 - Reduce default FP size in chemical space visualization

Issue - State: closed - Opened by Kohulan over 1 year ago - 7 comments
Labels: bug, help wanted, question

#54 - Add exception for #53

Pull Request - State: closed - Opened by Kohulan over 1 year ago
Labels: bug

#52 - Dev kohulan

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

#51 - Pull main

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

#50 - Dev hannah

Pull Request - State: closed - Opened by hannbus almost 2 years ago - 6 comments

#49 - Logging - create a new log file for a new run of CIDER

Issue - State: closed - Opened by JonasSchaub almost 2 years ago - 4 comments

#48 - Update fpdf version in Python_Requirements.txt

Issue - State: closed - Opened by JonasSchaub almost 2 years ago - 10 comments

#47 - PDF report layout errors

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

#46 - Update PDF report export function name in workflow notebook

Issue - State: closed - Opened by JonasSchaub almost 2 years ago - 4 comments

#45 - Depictions without coordinates

Issue - State: closed - Opened by JonasSchaub almost 2 years ago - 3 comments

#44 - Added SMI import and unittest

Pull Request - State: closed - Opened by Kohulan almost 2 years ago - 7 comments

#43 - Dev kohulan

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

#42 - merge: main to mirror my dev

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

#41 - Update index.rst

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

#40 - Dev kohulan

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

#39 - Dev kohulan

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

#38 - Merge main to my dev

Pull Request - State: closed - Opened by Kohulan about 2 years ago

#37 - Dev hannah

Pull Request - State: closed - Opened by Kohulan about 2 years ago - 10 comments

#34 - Test CIDER Workflow with COCONUT SDF

Issue - State: closed - Opened by JonasSchaub about 2 years ago - 27 comments

#32 - Dev kohulan

Pull Request - State: closed - Opened by Kohulan about 2 years ago - 17 comments

#31 - Merge from main

Pull Request - State: closed - Opened by Kohulan about 2 years ago

#30 - Catch warnings

Issue - State: closed - Opened by OBrink about 2 years ago - 10 comments

#29 - Test CIDER for two SDF with one molecule each

Issue - State: closed - Opened by JonasSchaub about 2 years ago - 2 comments
Labels: question

#28 - Dev kohulan

Pull Request - State: closed - Opened by Kohulan about 2 years ago

#27 - Merge with main

Pull Request - State: closed - Opened by Kohulan about 2 years ago

#26 - Dev hannah

Pull Request - State: closed - Opened by hannbus about 2 years ago

#25 - Dev hannah

Pull Request - State: closed - Opened by hannbus about 2 years ago

#24 - PDF export in the Workflow notebook is not working

Issue - State: closed - Opened by JonasSchaub about 2 years ago - 3 comments
Labels: bug

#23 - In the Workflow, "Get descriptor value with database ID" function does not work

Issue - State: closed - Opened by JonasSchaub about 2 years ago - 2 comments
Labels: bug

#22 - Pytests failing

Issue - State: closed - Opened by Kohulan about 2 years ago - 16 comments
Labels: bug

#21 - Include standardized python versions to test the code

Pull Request - State: closed - Opened by Kohulan about 2 years ago

#20 - Pull main

Pull Request - State: closed - Opened by Kohulan about 2 years ago

#19 - AttributeError in chemical_space_visualization from _t_sne.py

Issue - State: closed - Opened by hannbus about 2 years ago - 19 comments
Labels: bug

#14 - README.md adjustments

Issue - State: closed - Opened by JonasSchaub over 2 years ago - 3 comments

#12 - Rename repository

Issue - State: closed - Opened by Kohulan over 2 years ago - 4 comments
Labels: enhancement

#11 - Dev kohulan

Pull Request - State: closed - Opened by Kohulan over 2 years ago

#10 - Pull from main

Pull Request - State: closed - Opened by OBrink over 2 years ago

#9 - Pull from main

Pull Request - State: closed - Opened by Kohulan over 2 years ago

#8 - Dev hannah

Pull Request - State: closed - Opened by OBrink over 2 years ago

#7 - Once issues are solved release a new version of package on PyPI

Issue - State: open - Opened by Kohulan over 2 years ago - 1 comment
Labels: To Do

#6 - Revise short description of CIDER in readme, code documentation, and GitHub repo "About"

Issue - State: closed - Opened by JonasSchaub over 2 years ago - 9 comments
Labels: documentation

#5 - Write unit tests and use pytest to automatically run all of them

Issue - State: closed - Opened by JonasSchaub over 2 years ago - 25 comments
Labels: enhancement

#4 - Update notebook

Issue - State: closed - Opened by OBrink over 2 years ago - 24 comments
Labels: enhancement

#3 - Import on Windows fails

Issue - State: closed - Opened by JonasSchaub over 2 years ago - 19 comments
Labels: bug

#2 - Wrapper class around CIDER functionalities

Pull Request - State: closed - Opened by OBrink over 2 years ago - 4 comments

#1 - Dev kohulan

Pull Request - State: closed - Opened by Kohulan over 2 years ago