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Considering moving standard charges and bond lengths to a configuration file #58

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sobolevnrm opened this issue May 30, 2020 · 1 comment
Open

Considering moving standard charges and bond lengths to a configuration file #58

sobolevnrm opened this issue May 30, 2020 · 1 comment
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I/O file parsing and writing refactoring

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https://github.com/jensengroup/propka-3.1/blob/dde0d67ea5d7b0e8b24a3050ae4d6cbc4ca07972/propka/protonate.py#L27
@orbeckst orbeckst added refactoring I/O file parsing and writing labels Jun 18, 2020
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Also related to #67 – generally thinking how to make propka3 user configurable – or if user-configurability should be a goal (?).

@sobolevnrm sobolevnrm self-assigned this Aug 30, 2020
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