Related Issues (20)
- Add OpenBabel to tests HOT 1
- N shortest paths should implicitly remove duplicates
- Replace pickles with msgpak
- Improved cost functions
- Sweeeeeeeet Logo
- Better core interfaces
- Checkpointing for PR solving
- Remove duplicate paths HOT 2
- Functions to change temperature and electron free energy for a reaction network
- Accelerate PR solving for exponential cost functions
- Add tool to visualize reaction networks
- Catching BP/PR cancelation beyond just the shortest path HOT 1
- Split reaction nodes could be re-unified to nearly halve the number of nodes/edges HOT 2
- Make concerted reactions only allowed for a consistent reaction center
- Considering ion charge when deducing reactions
- Considering conformers, cis/trans isomers, and stereoisomers when deducing reactions
- Hetal isn't getting credit for her contributions
- Concerted reaction tests should also test against reaction free energy
- Remove deprecated function calls HOT 3
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