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ReliaSolve / Molprobity2

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Add option to run SuiteName and have it produce three output files. #124

Open russell-taylor opened 3 years ago

russell-taylor commented 3 years ago

Jane wishes for an option that would cause Suitename to create output in all three formats from a single run. That would be easy to do using the current "library" scheme of things. Here's how it would look: suitename --all3out 4qvx.pdb
creates files 4qvx.kin 4qvx.str 4qvx.txt This will put Suitename in a paradigm of creating and naming output files, in this case, instead of just writing to standard output. This is new, and she likes it. Ken will look to see what file name MolProbity is actually using for the string output, and use that.

Joymaker commented 3 years ago

Duplicate of #67? I think the icebox was our decision.

russell-taylor commented 3 years ago

Not a duplicate; this one is all three output formats, that one is all alternate conformations.