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Allow empty ligand, Print energy & RMSD Remarks to --local_only output, Normalize paths, and other Small fixes #398

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@rwxayheee rwxayheee commented Feb 18, 2025

This PR attempts to address the issues listed under the Improvement wanted for input and output category for milestone /2 (https://github.com/ccsb-scripps/AutoDock-Vina/milestone/2).

@rwxayheee rwxayheee marked this pull request as draft February 18, 2025 07:05
@rwxayheee rwxayheee changed the title Small fixes Allow empty ligand, Print energy & RMSD Remarks to --local_only output, and other Small fixes Feb 19, 2025
@rwxayheee rwxayheee changed the title Allow empty ligand, Print energy & RMSD Remarks to --local_only output, and other Small fixes Allow empty ligand, Print energy & RMSD Remarks to --local_only output, Normalize paths, and other Small fixes Feb 19, 2025
@rwxayheee rwxayheee marked this pull request as ready for review February 19, 2025 23:45
@rwxayheee rwxayheee added the documentation Improvements or additions to documentation label Feb 19, 2025
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rwxayheee commented Feb 19, 2025

Summary

This PR includes some small fixes to address all issues listed under the Improvement wanted for input and output category for milestone /2 (https://github.com/ccsb-scripps/AutoDock-Vina/milestone/2).

For the following major changes, an update on documentation may be required:

Breakdown

The other small fixes are generally orthogonal (not dependent on each other).

#69

  • Correction of an error message

#256

  • Checks if receptor pdbqt is a regular file or invalid (potentially a directory). Allows empty receptor and empty ligand, but prints warning messages.

#265

  • Restricts the usage of --autobox

#325

  • Improves the error message, this is an extremely common error in user's reports due to bad geometry

@rwxayheee rwxayheee requested a review from diogomart February 19, 2025 23:59
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