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ReliaSolve / Molprobity2

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Probe: rawEnumerate() and enumarate() compute essentially the same things #107

Closed russell-taylor closed 2 years ago

russell-taylor commented 3 years ago

One of them prints more output than the other and one may have an additional thing that it tracks, but they are essentially copy-paste.

These should be combined into a single function when the code is ported.

russell-taylor commented 3 years ago

These functions are also computing a large overlap of the quantities that Reduce's atomScore computes, with atomScore adding a bad-bump flag and Probe adding counts of dot types. atomScore sums over an atom whereas enumurate() and friend sum over all dots that have been accumulated by checking all atoms.