Ecosyste.ms: Issues

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GitHub / OpenFreeEnergy/gufe issues and pull requests

#485 - exclude rdkit 2024.03.06

Pull Request - State: closed - Opened by atravitz 6 days ago - 1 comment

#484 - proteincomponent.py updates

Pull Request - State: open - Opened by Mert-csrg 6 days ago - 1 comment

#481 - try pinning rdkit

Pull Request - State: closed - Opened by atravitz 7 days ago - 1 comment

#480 - Add name sanitization

Pull Request - State: open - Opened by jthorton 7 days ago - 2 comments

#479 - Incorrect Formal Charges or Missing Ions from ProteinComponent

Issue - State: open - Opened by Mert-csrg 8 days ago - 1 comment

#478 - Update partial charge check

Pull Request - State: closed - Opened by atravitz 13 days ago - 3 comments

#477 - partial charge checking - throw error for negative net charge diff

Pull Request - State: closed - Opened by atravitz 14 days ago - 1 comment
Labels: bug

#475 - AlchemicalNetworkResults

Issue - State: open - Opened by IAlibay 19 days ago

#474 - Clean ligand names while being set

Issue - State: open - Opened by jthorton 19 days ago - 2 comments

#473 - Include molecule info in partial charge checking

Issue - State: closed - Opened by atravitz 20 days ago

#470 - Add zenodo badge

Pull Request - State: closed - Opened by IAlibay 25 days ago - 1 comment

#470 - Add zenodo badge

Pull Request - State: closed - Opened by IAlibay 25 days ago - 1 comment

#469 - Add Zenodo badge to README?

Issue - State: closed - Opened by jchodera 25 days ago - 1 comment

#469 - Add Zenodo badge to README?

Issue - State: closed - Opened by jchodera 25 days ago - 1 comment

#468 - switch user-set partial charges warning to log.info

Pull Request - State: closed - Opened by atravitz 27 days ago - 3 comments

#467 - Sort ligand network edges by SMC inchikey

Pull Request - State: closed - Opened by jthorton 27 days ago - 2 comments

#463 - Stable sort edges in network generation

Issue - State: closed - Opened by IAlibay 3 months ago - 1 comment
Labels: bug

#461 - Enforce protocol settings at instantiation

Pull Request - State: closed - Opened by ianmkenney about 1 month ago - 3 comments

#459 - add ExecutionInterrupt (special exception)

Pull Request - State: closed - Opened by atravitz about 1 month ago - 2 comments

#457 - Add Zenodo / citation CFF for gufe

Issue - State: open - Opened by IAlibay about 1 month ago - 1 comment

#456 - [CI] CONDA CRON FAILURE macos-latest python 3.10

Issue - State: open - Opened by github-actions[bot] about 1 month ago

#456 - [CI] CONDA CRON FAILURE macos-latest python 3.10

Issue - State: closed - Opened by github-actions[bot] about 1 month ago - 1 comment

#455 - [CI] CONDA CRON FAILURE macos-latest python 3.11

Issue - State: closed - Opened by github-actions[bot] about 1 month ago

#455 - [CI] CONDA CRON FAILURE macos-latest python 3.11

Issue - State: open - Opened by github-actions[bot] about 1 month ago

#454 - [CI] CONDA CRON FAILURE macos-latest python 3.12

Issue - State: open - Opened by github-actions[bot] about 1 month ago

#454 - [CI] CONDA CRON FAILURE macos-latest python 3.12

Issue - State: closed - Opened by github-actions[bot] about 1 month ago

#453 - Add explicit solvent component

Pull Request - State: open - Opened by atravitz about 1 month ago - 1 comment

#453 - Add explicit solvent component

Pull Request - State: open - Opened by atravitz about 1 month ago - 1 comment

#452 - release v1.2.0

Pull Request - State: closed - Opened by dotsdl about 1 month ago - 2 comments

#451 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: open - Opened by pre-commit-ci[bot] about 1 month ago - 1 comment

#451 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: open - Opened by pre-commit-ci[bot] about 1 month ago - 1 comment

#450 - Add `ProtocolDAGResult.total_time()` convenience method for getting total execution time

Issue - State: open - Opened by dotsdl 2 months ago
Labels: enhancement, good first issue

#449 - remove support for loading uncompressed jsons in v2

Issue - State: open - Opened by atravitz 2 months ago

#448 - Add Flake8/autoflake to pre-commit

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

#447 - Remove PR trigger from conda_cron

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

#441 - Add `Protocol Errors`

Pull Request - State: closed - Opened by jthorton 2 months ago - 7 comments

#440 - Add `AtomMappingError`

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

#438 - Added zstandard compression tooling, added to bytes codec for JSON serialization

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

#437 - ignore another big auto format

Pull Request - State: closed - Opened by mikemhenry 3 months ago - 10 comments

#431 - run pre-commit on empty pr

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

#430 - pre-commit inconsistent between local and remote execution

Issue - State: closed - Opened by ianmkenney 3 months ago - 3 comments

#425 - support macos-13

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

#424 - switch from macos-12 pin to macos-latest

Pull Request - State: closed - Opened by atravitz 3 months ago - 2 comments

#422 - Add pre-commit badge

Pull Request - State: closed - Opened by mikemhenry 3 months ago - 2 comments

#421 - auto format all the things

Pull Request - State: closed - Opened by mikemhenry 3 months ago - 2 comments

#420 - `LigandNetwork` and `AlchemicalNetwork` provenance information

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

#420 - `LigandNetwork` and `AlchemicalNetwork` provenance information

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

#419 - Add a generic `AtomMappingError`

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

#418 - Add a method for comparing components in ChemicalSystem objects

Pull Request - State: closed - Opened by ianmkenney 3 months ago - 2 comments

#417 - Squash PRs into main

Issue - State: closed - Opened by mikemhenry 3 months ago - 6 comments

#416 - [CI] CONDA CRON FAILURE macos-14 python 3.10

Issue - State: closed - Opened by github-actions[bot] 3 months ago

#409 - 383 get connected subgraphs in an alchemicalnetwork

Pull Request - State: closed - Opened by atravitz 3 months ago - 2 comments

#408 - Save atom hybridization

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

#407 - SmallMoleculeComponent round trip does not save atom hybridization

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

#406 - test openmm 8.2

Pull Request - State: open - Opened by mikemhenry 3 months ago

#405 - Enforce Protocol settings at instantiation

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

#404 - [CI] CONDA CRON FAILURE macos-14 python 3.12

Issue - State: closed - Opened by github-actions[bot] 3 months ago - 1 comment

#403 - [CI] CONDA CRON FAILURE macos-13 python 3.10

Issue - State: closed - Opened by github-actions[bot] 3 months ago

#402 - [CI] CONDA CRON FAILURE macos-14 python 3.11

Issue - State: closed - Opened by github-actions[bot] 3 months ago

#401 - [CI] CONDA CRON FAILURE macos-13 python 3.12

Issue - State: closed - Opened by github-actions[bot] 3 months ago

#400 - [CI] CONDA CRON FAILURE macos-13 python 3.11

Issue - State: closed - Opened by github-actions[bot] 3 months ago

#399 - [CI] CONDA CRON FAILURE macos-14 python 3.10

Issue - State: closed - Opened by github-actions[bot] 3 months ago

#398 - Fixing the conda cron

Pull Request - State: closed - Opened by IAlibay 3 months ago - 13 comments

#397 - Pull components we rely on from `openff-models` into `gufe`

Issue - State: open - Opened by dotsdl 3 months ago - 4 comments

#396 - [CI] CONDA CRON FAILURE macos-12 python 3.10

Issue - State: closed - Opened by github-actions[bot] 3 months ago

#395 - [CI] CONDA CRON FAILURE macos-12 python 3.11

Issue - State: closed - Opened by github-actions[bot] 3 months ago