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Make an actual README file! #14

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wants to merge 53 commits into from
Closed

Make an actual README file! #14

wants to merge 53 commits into from

Commits on Mar 28, 2018

  1. add rdkit to travis yml and remove packages not used yet

    @bannanc
    bannanc committed Mar 28, 2018
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Commits on Mar 29, 2018

  1. work in progress

    @bannanc
    bannanc committed Mar 29, 2018
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  2. revert setup

    @bannanc
    bannanc committed Mar 29, 2018
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  3. Merge branch 'master' of https://github.com/MobleyLab/chemical_percep… 

    …tion into bannanc

merge master
    @bannanc
    bannanc committed Mar 29, 2018
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  4. rearrange how mol_toolkits are imported and tested. Add env to travis

    @bannanc
    bannanc committed Mar 29, 2018
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  5. fix environment variables in travis

    @bannanc
    bannanc committed Mar 29, 2018
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  6. add echo remove python 3.6 for now

    @bannanc
    bannanc committed Mar 29, 2018
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  7. fix syntax on OE/RDK environment variables

    @bannanc
    bannanc committed Mar 29, 2018
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  8. trying to fix travis

    @bannanc
    bannanc committed Mar 29, 2018
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  9. add global and matrix section to env in travis

    @bannanc
    bannanc committed Mar 29, 2018
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  10. remove quotes on env variables

    @bannanc
    bannanc committed Mar 29, 2018
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  11. yet another travis variable change

    @bannanc
    bannanc committed Mar 29, 2018
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  12. more travis changes

    @bannanc
    bannanc committed Mar 29, 2018
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  13. try something different

    @bannanc
    bannanc committed Mar 29, 2018
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  14. fixing init file

    @bannanc
    bannanc committed Mar 29, 2018
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Commits on Mar 30, 2018

  1. add checks for bad smiles/smirks and use ValueErrors instead of gener… 

    …al Exceptions
    @bannanc
    bannanc committed Mar 30, 2018
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  2. fix mol to bond on checking bond type

    @bannanc
    bannanc committed Mar 30, 2018
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  3. fix openeye errors

    @bannanc
    bannanc committed Mar 30, 2018
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Commits on Apr 4, 2018

  1. add get_bond_by_atoms

    @bannanc
    bannanc committed Apr 4, 2018
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  2. start working on graphs to store/combine/differentiate smarts decorat… 

    …ors on atoms
    @bannanc
    bannanc committed Apr 4, 2018
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  3. fixing merge with master conflicts

    @bannanc
    bannanc committed Apr 4, 2018
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  4. update init files

    @bannanc
    bannanc committed Apr 4, 2018
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Commits on Apr 11, 2018

  1. add layers method and fix some typos

    @bannanc
    bannanc committed Apr 11, 2018
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  2. rename to chemper

    @bannanc
    bannanc committed Apr 11, 2018
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  3. fix doc string on mol toolkit test

    @bannanc
    bannanc committed Apr 11, 2018
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  4. add networkx to travis

    @bannanc
    bannanc committed Apr 11, 2018
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Commits on Apr 12, 2018

  1. fix typos and remove testing print statements

    @bannanc
    bannanc committed Apr 12, 2018
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  2. add test for single molecule graphs

    @bannanc
    bannanc committed Apr 12, 2018
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  3. fix get bond from atoms for rdk

    @bannanc
    bannanc committed Apr 12, 2018
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  4. add blank line at the end of files

    @bannanc
    bannanc committed Apr 12, 2018
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  5. add small edits to fragment graph for corner cases

    @bannanc
    bannanc committed Apr 12, 2018
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  6. start working through how to handle the smirks from a group of atoms

    @bannanc
    bannanc committed Apr 12, 2018
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Commits on Apr 24, 2018

  1. small edits, pushing to work at home

    @bannanc
    bannanc committed Apr 24, 2018
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Commits on Apr 25, 2018

  1. fix get_bonds method

    @bannanc
    bannanc committed Apr 25, 2018
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Commits on Apr 26, 2018

  1. add cluster graph from molecule and relevant tests

    @bannanc
    bannanc committed Apr 26, 2018
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  2. remove redundancy

    @bannanc
    bannanc committed Apr 26, 2018
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  3. fix conflicts

    @bannanc
    bannanc committed Apr 26, 2018
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  4. reduce redundancy in test code

    @bannanc
    bannanc committed Apr 26, 2018
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  5. add example jupyter notebook and conda environment yml files

    @bannanc
    bannanc committed Apr 26, 2018
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Commits on Apr 28, 2018

  1. adding utils file

    @bannanc
    bannanc committed Apr 28, 2018
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Commits on Apr 30, 2018

  1. add readme for examples

    @bannanc
    bannanc committed Apr 30, 2018
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  2. update cluster graph to handle multiple atom indices for one molecule

    @bannanc
    bannanc committed Apr 30, 2018
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  3. add new tests

    @bannanc
    bannanc committed Apr 30, 2018
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  4. update jupyter notebook, but its buggy, and I'm not really sure why s… 

    …till
    @bannanc
    bannanc committed Apr 30, 2018
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  5. fix travis badge on readme

    @bannanc
    bannanc committed Apr 30, 2018
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Commits on May 10, 2018

  1. fix infinite recursion with ring molecules

    @bannanc
    bannanc committed May 10, 2018
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  2. finish updating cluster graphs example

    @bannanc
    bannanc committed May 10, 2018
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  3. add example for fragment graph

    @bannanc
    bannanc committed May 10, 2018
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  4. add small fix in getting bonds from atoms I found while making exampl… 

    …es today
    @bannanc
    bannanc committed May 10, 2018
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  5. make sure example jupyter notebook is actually saved

    @bannanc
    bannanc committed May 10, 2018
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  6. update README

    @bannanc
    bannanc committed May 10, 2018
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  7. update README

    @bannanc
    bannanc committed May 10, 2018
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  8. fix conflicts

    @bannanc
    bannanc committed May 10, 2018
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