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Fix PDBQT supplier #99

Merged
merged 12 commits into from
Nov 17, 2022
Merged

Fix PDBQT supplier #99

merged 12 commits into from
Nov 17, 2022

Commits on Nov 13, 2022

  1. keep original hydrogens

    @cbouy
    cbouy committed Nov 13, 2022
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Commits on Nov 15, 2022

  1. fix hydrogens from pdbqt

    @cbouy
    cbouy committed Nov 15, 2022
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  2. test hydrogen preservation in pdbqt_suppl

    @cbouy
    cbouy committed Nov 15, 2022
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  3. add pdbqt fix to changelog

    @cbouy
    cbouy committed Nov 15, 2022
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  4. fix CI coverage upload

    @cbouy
    cbouy committed Nov 15, 2022
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  5. update rdkit version

    @cbouy
    cbouy committed Nov 15, 2022
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Commits on Nov 16, 2022

  1. transfer coordinates from PDBQT

    @cbouy
    cbouy committed Nov 16, 2022
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  2. fix hydrogen positions in rwmol

    @cbouy
    cbouy committed Nov 16, 2022
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  3. block logs and warnings

    @cbouy
    cbouy committed Nov 16, 2022
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  4. fix BlockLogs not contextmanaged in older version

    @cbouy
    cbouy committed Nov 16, 2022
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Commits on Nov 17, 2022

  1. fix docs description

    @cbouy
    cbouy committed Nov 17, 2022
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  2. add contextmanagers for catching warnings

    @cbouy
    cbouy committed Nov 17, 2022
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