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Smiles reader #28

Merged
merged 25 commits into from
Aug 24, 2020
Merged

Smiles reader #28

merged 25 commits into from
Aug 24, 2020

Commits on Aug 6, 2020

  1. Fix solvent parameters file name

    @martimunicoy
    martimunicoy committed Aug 6, 2020
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  2. Merge branch 'devel' into bug_fixing

    @martimunicoy
    martimunicoy committed Aug 6, 2020
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  3. Add TODO regarding the extension of the core

    @martimunicoy
    martimunicoy committed Aug 6, 2020
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  4. Set core to hold one rotatable bond

    @martimunicoy
    martimunicoy committed Aug 6, 2020
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  5. Improvements in rotamers tests

    @martimunicoy
    martimunicoy committed Aug 6, 2020
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Commits on Aug 7, 2020

  1. Fix type of terminal rotamers to ignore parameter

    @martimunicoy
    martimunicoy committed Aug 7, 2020
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  2. Reformat rotamer classes

    @martimunicoy
    martimunicoy committed Aug 7, 2020
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  3. Fix minor typo

    @martimunicoy
    martimunicoy committed Aug 7, 2020
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  4. Fix bugs in main

    @martimunicoy
    martimunicoy committed Aug 7, 2020
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  5. Remove code to include a rotatable bond to core

    @martimunicoy
    martimunicoy committed Aug 7, 2020
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Commits on Aug 10, 2020

  1. Enhance rotatable bonds detector

    @martimunicoy
    martimunicoy committed Aug 10, 2020
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  2. Fix bugs

    @martimunicoy
    martimunicoy committed Aug 10, 2020
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  3. Fix typos

    @martimunicoy
    martimunicoy committed Aug 10, 2020
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  4. Fix bug in the rotatable bond detector

    @martimunicoy
    martimunicoy committed Aug 10, 2020
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  5. Fix bug in the rotamer graph computer

    @martimunicoy
    martimunicoy committed Aug 10, 2020
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  6. Add specific conditions to rotatable bond detector

    @martimunicoy
    martimunicoy committed Aug 10, 2020
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Commits on Aug 24, 2020

  1. Improve rotamer handlers and parameters

    @martimunicoy
    martimunicoy committed Aug 24, 2020
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  2. Add function to construct RDKit molecule from SMILES

    @martimunicoy
    martimunicoy committed Aug 24, 2020
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  3. Atom names for SMILES and fix other bugs

    @martimunicoy
    martimunicoy committed Aug 24, 2020
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  4. Add Molecule example

    @martimunicoy
    martimunicoy committed Aug 24, 2020
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  5. Update Parameterize.ipynb

    @martimunicoy
    martimunicoy committed Aug 24, 2020
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  6. Add asserts to validate the method

    @martimunicoy
    martimunicoy committed Aug 24, 2020
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  7. Assign atom names when loading an SMILES molecule

    @martimunicoy
    martimunicoy committed Aug 24, 2020
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  8. Update rotamers test

    @martimunicoy
    martimunicoy committed Aug 24, 2020
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  9. Clean rotamer class

    @martimunicoy
    martimunicoy committed Aug 24, 2020
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