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RdkitConverter with sanitization #2799

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wants to merge 10 commits into from
Closed

RdkitConverter with sanitization #2799

wants to merge 10 commits into from

Commits on Jun 19, 2020

  1. simple converter

    Cédric Bouysset committed Jun 19, 2020
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Commits on Jun 22, 2020

  1. add PDB residue info and guessers

    Cédric Bouysset committed Jun 22, 2020
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Commits on Jun 24, 2020

  1. fix 2 letter atom names and fix bond order

    Cédric Bouysset committed Jun 24, 2020
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  2. test mol2 topology and pdb info

    Cédric Bouysset committed Jun 24, 2020
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Commits on Jun 25, 2020

  1. autopep8

    Cédric Bouysset committed Jun 25, 2020
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  2. fix code review

    Cédric Bouysset committed Jun 25, 2020
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  3. store other attributes in each atom

    Cédric Bouysset committed Jun 25, 2020
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  4. more tests on topology + pep8

    Cédric Bouysset committed Jun 25, 2020
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Commits on Jun 26, 2020

  1. fix other props type

    Cédric Bouysset committed Jun 26, 2020
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  2. bond order and charges

    Cédric Bouysset committed Jun 26, 2020
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