Ecosyste.ms: Issues
An open API service for providing issue and pull request metadata for open source projects.
GitHub / nlesc-nano/flamingo issues and pull requests
#73 - Bump codecov/codecov-action from 3 to 4
Pull Request -
State: open - Opened by dependabot[bot] 5 months ago
Labels: dependencies
#72 - Bump actions/upload-artifact from 3 to 4
Pull Request -
State: open - Opened by dependabot[bot] 6 months ago
- 1 comment
Labels: dependencies
#71 - Bump actions/setup-python from 4 to 5
Pull Request -
State: open - Opened by dependabot[bot] 7 months ago
- 1 comment
Labels: dependencies
#70 - Bump actions/checkout from 3 to 4
Pull Request -
State: closed - Opened by dependabot[bot] 10 months ago
- 1 comment
Labels: dependencies
#69 - Bump actions/checkout from 2 to 3
Pull Request -
State: closed - Opened by dependabot[bot] about 1 year ago
- 1 comment
Labels: dependencies
#68 - MAINT: General workflow updates and maintenance
Pull Request -
State: closed - Opened by BvB93 about 1 year ago
- 1 comment
Labels: Maintenance
#67 - CITATION.cff fix and automatic validation of your citation metadata
Pull Request -
State: closed - Opened by abelsiqueira over 2 years ago
- 2 comments
#66 - MAINT: Update `main` branch after release (0.3.0)
Pull Request -
State: closed - Opened by BvB93 over 2 years ago
- 1 comment
Labels: Maintenance
#65 - REL: Prepare for a flamingo release on pypi
Pull Request -
State: closed - Opened by BvB93 over 2 years ago
- 1 comment
#64 - remove atomic and bond features
Pull Request -
State: closed - Opened by felipeZ over 3 years ago
- 1 comment
#63 - Move the features functionality to Swan
Issue -
State: closed - Opened by felipeZ over 3 years ago
- 1 comment
#62 - run fast sigma using a single Core
Pull Request -
State: closed - Opened by felipeZ over 3 years ago
- 1 comment
#61 - Create interface to cosmo-rs
Pull Request -
State: closed - Opened by felipeZ over 3 years ago
- 1 comment
#60 - Reset the molecular index when computing the druglikeness
Pull Request -
State: closed - Opened by felipeZ over 3 years ago
- 1 comment
#59 - BUG: Error merging the molecules with the druglikeness properties
Issue -
State: closed - Opened by felipeZ over 3 years ago
- 1 comment
Labels: bug
#58 - reintroduce distance to the molecule featurizer
Pull Request -
State: closed - Opened by felipeZ over 3 years ago
- 1 comment
#57 - skip smile if it doesn't have an inverse mol2smile representation
Pull Request -
State: closed - Opened by felipeZ over 3 years ago
- 1 comment
#56 - Catch errors calling RDKit to compute drug-likeness properties
Pull Request -
State: closed - Opened by felipeZ over 3 years ago
- 1 comment
#55 - Skip bond calculation as a feature
Pull Request -
State: closed - Opened by felipeZ over 3 years ago
#54 - Do not compute the bond distance as a feature
Issue -
State: closed - Opened by felipeZ over 3 years ago
- 1 comment
#53 - Run drug likeness only if requested
Pull Request -
State: closed - Opened by felipeZ over 3 years ago
- 1 comment
#52 - Drug-likeness new feature
Pull Request -
State: closed - Opened by felipeZ over 3 years ago
- 1 comment
#51 - Feature: add interface to Drug-likeness properties
Issue -
State: closed - Opened by felipeZ over 3 years ago
- 1 comment
Labels: enhancement
#50 - minor syntax fixes
Pull Request -
State: closed - Opened by felipeZ over 3 years ago
- 1 comment
#49 - update documentation
Pull Request -
State: closed - Opened by felipeZ over 3 years ago
- 1 comment
#48 - add support for python 3.9
Pull Request -
State: closed - Opened by felipeZ over 3 years ago
- 1 comment
#47 - replace set by frozenset
Pull Request -
State: closed - Opened by felipeZ over 3 years ago
- 1 comment
#46 - Create single functional group filter
Pull Request -
State: closed - Opened by felipeZ over 3 years ago
- 1 comment
#45 - add more functional groups to the single functional group filter
Pull Request -
State: closed - Opened by felipeZ over 3 years ago
- 1 comment
#44 - implement a filter for maximum number of functional groups
Pull Request -
State: closed - Opened by felipeZ over 3 years ago
- 1 comment
#43 - Feature: filter one or more anchoring groups
Issue -
State: closed - Opened by felipeZ over 3 years ago
- 2 comments
Labels: enhancement
#42 - removed unused print statement
Pull Request -
State: closed - Opened by felipeZ over 3 years ago
- 1 comment
#41 - BUG: Memory error when reading billions of smiles
Issue -
State: closed - Opened by felipeZ over 3 years ago
Labels: bug
#40 - Solve issue reading billions of molecules
Pull Request -
State: closed - Opened by felipeZ over 3 years ago
- 1 comment
#39 - run molecular filters in parallel #38
Pull Request -
State: closed - Opened by felipeZ over 3 years ago
#38 - Parallelize the filters
Issue -
State: closed - Opened by felipeZ over 3 years ago
#37 - allow the user to change the batch size
Pull Request -
State: closed - Opened by felipeZ over 3 years ago
- 3 comments
#35 - Filter molecules with a single anchoring functional group
Issue -
State: closed - Opened by felipeZ over 3 years ago
Labels: enhancement
#34 - restart from last batch
Pull Request -
State: closed - Opened by felipeZ over 3 years ago
- 1 comment
#33 - Add a restart for screening
Issue -
State: closed - Opened by felipeZ over 3 years ago
- 1 comment
#32 - used chunksize of 1 for the pool distributing CAT
Pull Request -
State: closed - Opened by felipeZ over 3 years ago
- 1 comment
#31 - remove batches from input and use all the available CPUs
Pull Request -
State: closed - Opened by felipeZ over 3 years ago
- 1 comment
#30 - used all the available CPUs to perform the screening
Pull Request -
State: closed - Opened by felipeZ over 3 years ago
- 1 comment
#29 - Control the number of CPU cores to use
Pull Request -
State: closed - Opened by felipeZ over 3 years ago
- 1 comment
#28 - Skip candidates for molecules without bulkiness
Issue -
State: closed - Opened by felipeZ over 3 years ago
- 1 comment
#27 - fix small size batch issue and merge results
Pull Request -
State: closed - Opened by felipeZ over 3 years ago
- 1 comment
#26 - Use CAT thread safe option
Pull Request -
State: closed - Opened by felipeZ over 3 years ago
- 1 comment
#25 - Reintroduced retry to fix PLAMS file issue
Pull Request -
State: closed - Opened by felipeZ over 3 years ago
- 1 comment
#24 - used absolute path to core
Pull Request -
State: closed - Opened by felipeZ over 3 years ago
- 1 comment
#23 - Fix Boost error
Pull Request -
State: closed - Opened by felipeZ over 3 years ago
- 1 comment
#22 - Boost error
Issue -
State: closed - Opened by felipeZ over 3 years ago
#21 - reintroduced d parameter for bulkiness
Pull Request -
State: closed - Opened by felipeZ over 3 years ago
#20 - removed CAT d bulkiness option
Pull Request -
State: closed - Opened by felipeZ over 3 years ago
#19 - Use SMARTS to filter
Pull Request -
State: closed - Opened by felipeZ over 3 years ago
- 1 comment
#18 - Error filtering by functional group
Issue -
State: closed - Opened by felipeZ over 3 years ago
- 9 comments
Labels: bug
#17 - add [H] to carboxylic filtering
Pull Request -
State: closed - Opened by felipeZ over 3 years ago
- 1 comment
#16 - solved #15
Pull Request -
State: closed - Opened by felipeZ over 3 years ago
- 1 comment
#15 - Error handling None values
Issue -
State: closed - Opened by felipeZ over 3 years ago
Labels: bug
#14 - TST: Test that building the package preserves all `.py` and `.gz` files
Pull Request -
State: closed - Opened by BvB93 over 3 years ago
- 2 comments
Labels: Tests
#13 - TST: Move out of the current working directory before running tests
Pull Request -
State: closed - Opened by BvB93 over 3 years ago
- 1 comment
Labels: Tests
#12 - add init files in the data folders
Pull Request -
State: closed - Opened by felipeZ over 3 years ago
- 4 comments
#11 - Data is not installed
Issue -
State: closed - Opened by felipeZ over 3 years ago
- 1 comment
Labels: bug
#10 - ENH: Pass the exception info whenever logging an error
Pull Request -
State: closed - Opened by BvB93 over 3 years ago
- 1 comment
Labels: enhancement
#9 - add a message if there are not molecules to filter
Pull Request -
State: closed - Opened by felipeZ over 3 years ago
#8 - Error filtering
Issue -
State: closed - Opened by felipeZ over 3 years ago
- 3 comments
Labels: enhancement
#7 - Add new CAT bulkiness parameters
Pull Request -
State: closed - Opened by felipeZ over 3 years ago
- 1 comment
#6 - Add new Bulkiness key
Issue -
State: closed - Opened by felipeZ over 3 years ago
- 3 comments
#5 - Add cosmo-rs to filtering
Issue -
State: closed - Opened by felipeZ over 3 years ago
- 1 comment
#4 - Ensure that only a single geometry is extracted by `extract_optimized_geometry`
Pull Request -
State: closed - Opened by BvB93 over 3 years ago
- 1 comment
#3 - Add `__init__.py` to the `models` sub-module
Pull Request -
State: closed - Opened by BvB93 over 3 years ago
- 1 comment
#2 - Add `typing_extensions` to install requires
Pull Request -
State: closed - Opened by BvB93 over 3 years ago
- 2 comments
Labels: bug
#1 - The `retry` decorator
Issue -
State: closed - Opened by BvB93 over 3 years ago
- 1 comment
Labels: question