Ecosyste.ms: Issues
An open API service for providing issue and pull request metadata for open source projects.
GitHub / SimonBoothroyd/nagl issues and pull requests
#63 - Dipole reshape
Pull Request -
State: closed - Opened by jthorton over 1 year ago
#62 - Update dipole error
Pull Request -
State: closed - Opened by jthorton over 1 year ago
#61 - add Global loss functions
Pull Request -
State: closed - Opened by jthorton over 1 year ago
#60 - Drop OpenFF in favour of RDKit
Pull Request -
State: closed - Opened by SimonBoothroyd over 1 year ago
#59 - Improve lightning data module caching
Pull Request -
State: closed - Opened by SimonBoothroyd over 1 year ago
#58 - Include HTML atom label report when using MLFlow
Pull Request -
State: closed - Opened by SimonBoothroyd over 1 year ago
#57 - Add helper to label molecule batch and update examples
Pull Request -
State: closed - Opened by SimonBoothroyd over 1 year ago
#56 - Fix lightning data module batch size and performance
Pull Request -
State: closed - Opened by SimonBoothroyd over 1 year ago
#55 - Add basic HTML report of predicted atom labels
Pull Request -
State: closed - Opened by SimonBoothroyd over 1 year ago
#54 - Support external atom and bond features
Pull Request -
State: closed - Opened by SimonBoothroyd over 1 year ago
#53 - Condense NN modules and improve namings
Pull Request -
State: closed - Opened by SimonBoothroyd over 1 year ago
#52 - Drop SQLite data in favour of parquet
Pull Request -
State: closed - Opened by SimonBoothroyd over 1 year ago
#51 - Add full configuration objects and code cleanup
Pull Request -
State: closed - Opened by SimonBoothroyd over 1 year ago
#50 - Add average formal charge feature
Pull Request -
State: closed - Opened by SimonBoothroyd over 1 year ago
#49 - Drop multiple edge types
Pull Request -
State: closed - Opened by SimonBoothroyd over 1 year ago
#48 - Update to PEP 517 and fix CI
Pull Request -
State: closed - Opened by SimonBoothroyd over 1 year ago
- 1 comment
#47 - Add CodeQL workflow for GitHub code scanning
Pull Request -
State: closed - Opened by lgtm-com[bot] almost 2 years ago
#46 - Fix CI
Pull Request -
State: closed - Opened by mattwthompson almost 2 years ago
#45 - Allow any activation function
Pull Request -
State: closed - Opened by jthorton about 2 years ago
- 2 comments
#44 - OpenFF-Toolkit>0.11 update
Pull Request -
State: closed - Opened by jthorton about 2 years ago
- 2 comments
#43 - Allow loss function customisation
Pull Request -
State: closed - Opened by jthorton about 2 years ago
- 3 comments
#42 - Fix #41
Pull Request -
State: closed - Opened by mattwthompson over 2 years ago
- 1 comment
Labels: bug
#41 - openff-utilities 1.4 incompatibility
Issue -
State: closed - Opened by jthorton over 2 years ago
- 2 comments
#40 - Fix RDKit stereo changed from E/Z to cis/trans
Pull Request -
State: closed - Opened by SimonBoothroyd over 2 years ago
Labels: bug
#39 - Fix store molecules with same InChI but different SMILES
Pull Request -
State: closed - Opened by SimonBoothroyd over 2 years ago
- 1 comment
Labels: bug
#38 - Electronegativity and hardness values
Issue -
State: closed - Opened by mattwthompson over 2 years ago
- 2 comments
#37 - Omit tests in codecov report
Pull Request -
State: closed - Opened by SimonBoothroyd over 2 years ago
- 1 comment
Labels: ci
#36 - Use SMARTS to find ring atoms / bonds
Pull Request -
State: closed - Opened by SimonBoothroyd over 2 years ago
- 1 comment
Labels: enhancement
#35 - Delete orphaned DB rows on record deletion
Pull Request -
State: closed - Opened by SimonBoothroyd over 2 years ago
- 1 comment
Labels: enhancement
#34 - Allow custom charge / WBO methods
Pull Request -
State: closed - Opened by SimonBoothroyd over 2 years ago
- 1 comment
Labels: enhancement
#33 - Expose conformer RMS through label CLI
Pull Request -
State: closed - Opened by SimonBoothroyd over 2 years ago
- 1 comment
Labels: enhancement
#32 - Handle uncaught exceptions when filtering
Pull Request -
State: closed - Opened by SimonBoothroyd almost 3 years ago
- 4 comments
Labels: bug
#31 - Disable OE molecule normalisation
Pull Request -
State: closed - Opened by SimonBoothroyd almost 3 years ago
- 1 comment
Labels: bug, no-change-log
#30 - Add initial protomer enumeration support
Pull Request -
State: closed - Opened by SimonBoothroyd almost 3 years ago
- 1 comment
Labels: enhancement
#29 - Expose option to include all resonance transfer pathways
Pull Request -
State: closed - Opened by SimonBoothroyd almost 3 years ago
- 1 comment
Labels: enhancement
#28 - Add `normalize_molecule` utility
Pull Request -
State: closed - Opened by SimonBoothroyd almost 3 years ago
- 1 comment
Labels: enhancement
#27 - Replace enumerate resonance arg with callable
Pull Request -
State: closed - Opened by SimonBoothroyd almost 3 years ago
- 2 comments
Labels: enhancement
#26 - Significantly optimize resonance enumeration
Pull Request -
State: closed - Opened by SimonBoothroyd almost 3 years ago
- 1 comment
Labels: enhancement
#25 - Support loading multiple datasets in data module
Pull Request -
State: closed - Opened by SimonBoothroyd almost 3 years ago
- 1 comment
Labels: enhancement
#24 - Expose resonance enumeration via data module
Pull Request -
State: closed - Opened by SimonBoothroyd almost 3 years ago
- 1 comment
Labels: enhancement, no-change-log
#23 - Don't one-hot encode booleans
Pull Request -
State: closed - Opened by SimonBoothroyd almost 3 years ago
- 1 comment
Labels: enhancement
#22 - Add a general lightning data module
Pull Request -
State: closed - Opened by SimonBoothroyd almost 3 years ago
- 1 comment
Labels: enhancement
#21 - Split labelling into separate module
Pull Request -
State: closed - Opened by SimonBoothroyd almost 3 years ago
- 4 comments
Labels: enhancement
#20 - Add `DGLMolecule` to device
Pull Request -
State: closed - Opened by SimonBoothroyd almost 3 years ago
- 1 comment
Labels: enhancement
#19 - Remove superfluous configs and clean-up API
Pull Request -
State: closed - Opened by SimonBoothroyd almost 3 years ago
- 1 comment
Labels: enhancement
#18 - Improve performance of retrieving from SQL DB
Pull Request -
State: closed - Opened by SimonBoothroyd almost 3 years ago
- 1 comment
Labels: enhancement
#17 - Order of magnitudes speed up of conformer comparison
Pull Request -
State: closed - Opened by SimonBoothroyd almost 3 years ago
- 1 comment
Labels: enhancement
#16 - Improve label CLI performance
Pull Request -
State: closed - Opened by SimonBoothroyd almost 3 years ago
- 1 comment
Labels: enhancement
#15 - Simplify the molecule DB store
Pull Request -
State: closed - Opened by SimonBoothroyd almost 3 years ago
- 1 comment
Labels: enhancement
#14 - Add initial support for resonance structures
Pull Request -
State: closed - Opened by SimonBoothroyd almost 3 years ago
- 1 comment
Labels: enhancement
#13 - Fix CI and migrate to OpenFF Utilities
Pull Request -
State: closed - Opened by SimonBoothroyd almost 3 years ago
Labels: ci
#12 - Adds data set from molecule store function
Pull Request -
State: closed - Opened by SimonBoothroyd over 3 years ago
- 1 comment
Labels: enhancement
#11 - Make the label CLI more resilient and informative
Pull Request -
State: closed - Opened by SimonBoothroyd over 3 years ago
- 1 comment
Labels: enhancement
#10 - Temporary fix guessing stereochemistry of pyramidal N
Pull Request -
State: closed - Opened by SimonBoothroyd over 3 years ago
- 1 comment
Labels: bug
#9 - Make the OpenFF toolkit a local only import
Pull Request -
State: closed - Opened by SimonBoothroyd over 3 years ago
- 1 comment
Labels: lint
#8 - Update the CI to use the C-F openff-toolkit package
Pull Request -
State: closed - Opened by SimonBoothroyd over 3 years ago
- 1 comment
Labels: ci
#7 - Add Basic provenance to Labelled Molecule Store
Pull Request -
State: closed - Opened by SimonBoothroyd over 3 years ago
- 1 comment
Labels: enhancement
#6 - Replace OE calls with OFF toolkit calls
Pull Request -
State: closed - Opened by SimonBoothroyd over 3 years ago
- 1 comment
Labels: enhancement
#5 - SQL Based Storage of Annotated Molecules
Pull Request -
State: closed - Opened by SimonBoothroyd over 3 years ago
- 1 comment
Labels: enhancement
#4 - Add Explicit Hydrogens When Computing AM1 Labels
Pull Request -
State: closed - Opened by SimonBoothroyd over 3 years ago
- 1 comment
Labels: bug
#3 - Store Conformers on Molecule After Labelling.
Pull Request -
State: closed - Opened by SimonBoothroyd over 3 years ago
- 1 comment
Labels: bug
#2 - Only Retain Unique Enumerated Tautomers
Pull Request -
State: closed - Opened by SimonBoothroyd over 3 years ago
- 1 comment
Labels: bug
#1 - Fix CI After Initial Tests Commit
Pull Request -
State: closed - Opened by SimonBoothroyd over 3 years ago
- 1 comment
Labels: ci