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

#36 - Dev

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

#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