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samplchallenges / SAMPL8

Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges
https://samplchallenges.github.io
MIT License
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Generate input files for non-neutral SAMPL8 microstates in mol2, sdf, and pdb file format #27

Closed bergazin closed 3 years ago

bergazin commented 3 years ago

This PR adds input files for non-neutral microstates in mol2, sdf, and pdb file format. Code to generate microstates and create files can be found in "make_mol2_sdf_pdb_files.ipynb".

davidlmobley commented 3 years ago

As a note for the record, structure files had been generated previously (and a script for generating them was available) but they had not been deposited. Since the script required an OpenEye license, not everyone was able to use it, so we are adding the files themselves.