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openforcefield / openff-benchmark

Comparison benchmarks between public force fields and Open Force Field Initiative force fields
MIT License
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Smarts filter #75

Closed jthorton closed 3 years ago

jthorton commented 3 years ago

Description

This PR adds a simple smarts filter using QCSubmit. Users are able to apply the filter at any stage in the workflow and must use smirks to make this work, multiple smirks can also be provided.

openff-benchmark filter smirks <input_dir> <output_dir> -p 1 -s "[P:1]" -s "[I:1]"

Todos

Notable points that this PR has either accomplished or will accomplish.

Questions

Status

dotsdl commented 3 years ago

Thank you both! Very excited to get the partners rolling with this! Will add usage to the protocol.