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Improve handling of errors #59

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martimunicoy opened this issue Feb 22, 2021 · 0 comments
Open

Improve handling of errors #59

martimunicoy opened this issue Feb 22, 2021 · 0 comments

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@martimunicoy
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Description

Some errors of Frag are still s mystery. At least, we need to be able to describe common scenarios:

  • When the first growing step cannot accept any pose. This could mean that the initial miniaturised pose does not fit well to the cavity. A possible message could be: Initial fragment could not be accepted by PELE. It looks like this fragment does not fit well to the cavity. You might have to try another protein conformation or set a higher number of PELE steps.
  • When the linking atoms are not defined correctly, for example some of them are missing in the structure.
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