Item | Notes |
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| Github link macro |
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link | https://github.com/openforcefield/PLBenchmarks/pull/4 |
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Keep code and data separate?
| Yes, but how?
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How to distribute data? | Can put them in release tarballs, as PDBs can get quite large Used to push data to github, got too big and now storing on google drive
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Current structure | |
Data needs | Avoid redundancy (i.e. only one coordinate file, convert on the fly as needed) It would be nice to be able to easily access without using the command line (MT disagrees/is unsure) Current directory structure is good for DH’s work, may not be the most accessible for users Most important need here is getting ligand data out, with structures, since the force fields are accessible MT: How significantly does data change regularly? DH: Often, i.e. changing ligand or protein structure, adding in more t, even more targets, especially if user contributions in the future.
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Code needs | DH: Could use a review on current code. Also would like to add some features to it MT will review code DH also built a workflow in his fork of pmx |