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 almost 2 years ago

#61 - add Global loss functions

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

#60 - Drop OpenFF in favour of RDKit

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

#59 - Improve lightning data module caching

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

#58 - Include HTML atom label report when using MLFlow

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

#57 - Add helper to label molecule batch and update examples

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

#56 - Fix lightning data module batch size and performance

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

#55 - Add basic HTML report of predicted atom labels

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

#54 - Support external atom and bond features

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

#53 - Condense NN modules and improve namings

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

#52 - Drop SQLite data in favour of parquet

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

#51 - Add full configuration objects and code cleanup

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

#50 - Add average formal charge feature

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

#49 - Drop multiple edge types

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

#48 - Update to PEP 517 and fix CI

Pull Request - State: closed - Opened by SimonBoothroyd about 2 years ago - 1 comment

#47 - Add CodeQL workflow for GitHub code scanning

Pull Request - State: closed - Opened by lgtm-com[bot] about 2 years ago

#46 - Fix CI

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

#45 - Allow any activation function

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

#44 - OpenFF-Toolkit>0.11 update

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

#43 - Allow loss function customisation

Pull Request - State: closed - Opened by jthorton over 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 almost 3 years ago
Labels: bug

#39 - Fix store molecules with same InChI but different SMILES

Pull Request - State: closed - Opened by SimonBoothroyd almost 3 years ago - 1 comment
Labels: bug

#38 - Electronegativity and hardness values

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