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Becksteinlab / SAMPL7_logP_data

Supplementary Information for SAMPL7 Physical Properties challenge

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original mol2 and pdb files are not included

orbeckst opened this issue · comments

commented

The original mol2 and pdb files are only present as symlinks but not as actual files. See, for example, SM39.mol2 and SM39.pdb in https://github.com/Becksteinlab/SAMPL7_logP_data/tree/main/top/cgenff/SM39

This makes the data less useful, especially for checking.

All symlinks should be replaced with the actual files.

commented

@VOD555 could you please update the repository by adding all missing mol2 and pdb files? Thanks.

commented

I've replaced the broken .pdb and .mol2 symlinks with the actual files in folders cgenff, gaff and oplsaa (there were no symlinks in ligpargen) and added missing folders in oplsaa (see commit d185e9c). Closing the issue.

commented

Thank you very much, @iorga !!

I'll make a new release.