volkamerlab / KinaseFocusedFragmentLibrary

Subpocket-based fragmentation and recombination of kinase inhibitors

MIT License

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Memory opt #1

Closed paulaju closed 5 years ago

paulaju commented 5 years ago

Description

Problems observed

[x] Queue occupies too much memory
[x] Resulting ligands occupy too much memory

Proposed solutions

[x] Create possible fragment combinations using only metadata
[x] Write queue temporarily to hard drive and process in batches
[x] Write results to hard drive in batches

Ready for review

[x] Yes

jaimergp commented 5 years ago

Nice! Next step -> create cookiecutter branch so we update the repo to use the MolSSI template. Feel free to add an event in the lab calendar and invite me over!