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Branch: master
Commits on Oct 25, 2018
  1. Merge pull request #31 from xchem/rachael

    reskyner committed Oct 25, 2018
    version
  2. version

    reskyner committed Oct 25, 2018
Commits on Oct 22, 2018
  1. Merge pull request #30 from xchem/rachael

    reskyner committed Oct 22, 2018
    version for pip
  2. version for pip

    reskyner committed Oct 22, 2018
  3. Merge pull request #29 from xchem/rachael

    reskyner committed Oct 22, 2018
    version for pip
  4. version for pip

    reskyner committed Oct 22, 2018
Commits on Oct 17, 2018
  1. Merge pull request #28 from xchem/rachael

    reskyner committed Oct 17, 2018
    make sure iso_labels passed to correct variable
  2. make sure iso_labels passed to correct variable

    reskyner committed Oct 17, 2018
  3. Merge pull request #27 from xchem/rachael

    reskyner committed Oct 17, 2018
    fix isolabels option on get_3d_vects_for_mol
  4. fix isolabels option on get_3d_vects_for_mol

    reskyner committed Oct 17, 2018
Commits on Oct 12, 2018
  1. Merge pull request #26 from xchem/rachael

    reskyner committed Oct 12, 2018
    fix typo
  2. fix typo

    reskyner committed Oct 12, 2018
Commits on Oct 11, 2018
  1. Fix the default for get vectors:

    abradle
    abradle committed Oct 11, 2018
  2. - Add option to query non-isomeric smiles

    abradle
    abradle committed Oct 11, 2018
    - Update to 0.0.38 release
Commits on Oct 10, 2018
  1. Get atom indices from smiles

    abradle
    abradle committed Oct 10, 2018
  2. Push to image name

    abradle
    abradle committed Oct 10, 2018
  3. - Terminate string

    abradle
    abradle committed Oct 10, 2018
  4. Update to travis name

    abradle
    abradle committed Oct 10, 2018
  5. Do dockerhub release

    abradle
    abradle committed Oct 10, 2018
  6. - Deploy to pypi on tagged releases

    abradle
    abradle committed Oct 10, 2018
    - v0.0.34 release
  7. - Deploy to pypi on tagged releases

    abradle
    abradle committed Oct 10, 2018
Commits on Oct 5, 2018
  1. Update to v0.0.33 release

    abradle
    abradle committed Oct 5, 2018
  2. Added isomeric / non-isomeric flag to build db

    abradle
    abradle committed Oct 5, 2018
  3. Nonisomeric smiles and fragment viewing code (#25)

    abradle committed Oct 5, 2018
    - Added untested isotope flag for building database with nonisomeric smiles
    - Update function for viewing bonds between atoms
    - Added specific tests for the isomeric flag
Commits on Sep 25, 2018
  1. Merge branch 'master' of github.com:xchem/fragalysis

    abradle
    abradle committed Sep 25, 2018
  2. Update version and fix typo

    abradle
    abradle committed Sep 25, 2018
Commits on Sep 24, 2018
  1. Merge pull request #24 from abradle/master

    abradle committed Sep 24, 2018
    Fix rdkit get atoms error:
  2. Fix rdkit get atoms error:

    abradle
    abradle committed Sep 24, 2018
Commits on Sep 22, 2018
  1. Update to a more recent version of rdkit

    abradle
    abradle committed Sep 22, 2018
  2. Added ability to get bond index from molecule fragmentation

    abradle
    abradle committed Sep 22, 2018
  3. Update graph querying to proivde fragment information

    abradle
    abradle committed Sep 22, 2018
Commits on Sep 17, 2018
  1. Add fragment merging prep (#23)

    abradle committed Sep 17, 2018
    - Add prototype functions to do fragment merging / growing
    - Generate atom group clusters as part of loader
Commits on Sep 13, 2018
  1. v0.0.21 release

    abradle
    abradle committed Sep 13, 2018
Commits on Sep 7, 2018
  1. Add LGTM badge

    abradle
    abradle committed Sep 7, 2018
Commits on Sep 6, 2018
  1. Merge branch 'master' of github.com:xchem/fragalysis

    abradle
    abradle committed Sep 6, 2018
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