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Add Formal Charger Guesser and Option to specify #25

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ALescoulie opened this issue Feb 14, 2022 · 0 comments
Open

Add Formal Charger Guesser and Option to specify #25

ALescoulie opened this issue Feb 14, 2022 · 0 comments
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@ifd3f
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enhancement New feature or request
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MD-SAPT 1.2.0

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@ALescoulie
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Formal Charger Guessing

RDkit is an annoying dependency and the converter doesn't work, guessing formal charger for simple biomolecules is straightforward enough and we can do it ourself. @astralbijection and I found a method and is working on implementing it. Adding an option to specify formal charger would be nice, but we should hold off on that till I finish my rebuild of input_reader.
@ALescoulie ALescoulie added the enhancement New feature or request label Feb 14, 2022
@ALescoulie ALescoulie added this to the MD-SAPT 1.2.0 milestone Feb 14, 2022
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enhancement New feature or request
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@ifd3f @ALescoulie