Closed IAlibay closed 3 weeks ago
Hello @IAlibay! Thanks for updating this PR. We checked the lines you've touched for PEP 8 issues, and found:
industry_benchmarks/utils/plan_rbfe_network.py
:Line 30:80: E501 line too long (156 > 79 characters) Line 39:80: E501 line too long (88 > 79 characters) Line 190:80: E501 line too long (84 > 79 characters) Line 192:1: W293 blank line contains whitespace Line 216:80: E501 line too long (84 > 79 characters)
Oh and one more thing, we need to have some "
around a few of those variables if there is a chance that spaces could end up in the file names, but if that can't happen we should be good!
Fixes #72
Input submission checklist
input_structures/prepared_structures/<set_name>/<system_name>
For each submitted directory:
PREPARATION_DETAILS.md
fileprotein.pdb
cofactors.sdf
ligands.sdf
and removed any duplicate binding modes or protonation states, keeping the more favorable stateSummary of changes
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