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Make an actual README file! #14

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wants to merge 53 commits into from
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Make an actual README file! #14

wants to merge 53 commits into from

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bannanc
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@bannanc bannanc commented May 10, 2018

This has been a long time coming, but now the README file has instructions on how to install and use the tools already in chemper

@bannanc
add rdkit to travis yml and remove packages not used yet
490619b
@bannanc
work in progress
7adacbb
@bannanc
revert setup
65403aa
@bannanc
Merge branch 'master' of https://github.com/MobleyLab/chemical_percep…
b33eddc 
…tion into bannanc

merge master
@bannanc
rearrange how mol_toolkits are imported and tested. Add env to travis
a961dfb
@bannanc
fix environment variables in travis
b7896a8
@bannanc
add echo remove python 3.6 for now
9e9eca6
@bannanc
fix syntax on OE/RDK environment variables
4ad853a
@bannanc
trying to fix travis
403974c
@bannanc
add global and matrix section to env in travis
6d7c042
@bannanc
remove quotes on env variables
a19d337
@bannanc
yet another travis variable change
19bfed7
@bannanc
more travis changes
09c9324
@bannanc
try something different
d52e7ff
@bannanc
fixing init file
fed6b34
@bannanc
add checks for bad smiles/smirks and use ValueErrors instead of gener…
9249643 
…al Exceptions
@bannanc
fix mol to bond on checking bond type
7ee6521
@bannanc
fix openeye errors
5ecf05e
@bannanc
add get_bond_by_atoms
b42b62d
@bannanc
start working on graphs to store/combine/differentiate smarts decorat…
04e722a 
…ors on atoms
@bannanc
fixing merge with master conflicts
2dfcbca
@bannanc
update init files
bcbd8e4
@bannanc
add layers method and fix some typos
8db5a3f
@bannanc
rename to chemper
d8cc3d1
@bannanc
fix doc string on mol toolkit test
84c7570
@bannanc
add networkx to travis
c00eae0
@bannanc
fix typos and remove testing print statements
543d65f
@bannanc
add test for single molecule graphs
7680b8a
@bannanc
fix get bond from atoms for rdk
f1c696f
@bannanc
add blank line at the end of files
89824c4
@bannanc
add small edits to fragment graph for corner cases
ffbd12e
@bannanc
start working through how to handle the smirks from a group of atoms
cee09d1
@bannanc
small edits, pushing to work at home
4b53bda
@bannanc
fix get_bonds method
37c004f
@bannanc
add cluster graph from molecule and relevant tests
9655557
@bannanc
remove redundancy
c4007e4
@bannanc
fix conflicts
f7567bb
@bannanc
reduce redundancy in test code
ec123d9
@bannanc
add example jupyter notebook and conda environment yml files
62f550f
@bannanc
adding utils file
60567f6
@bannanc
add readme for examples
5dc459a
@bannanc
update cluster graph to handle multiple atom indices for one molecule
0fbac85
@bannanc
add new tests
dca9448
@bannanc
update jupyter notebook, but its buggy, and I'm not really sure why s…
bfc440e 
…till
@bannanc
fix travis badge on readme
96c5da9
@bannanc
fix infinite recursion with ring molecules
8b337a0
@bannanc
finish updating cluster graphs example
35b32ae
@bannanc
add example for fragment graph
038b181
@bannanc
add small fix in getting bonds from atoms I found while making exampl…
abc3308 
…es today
@bannanc
make sure example jupyter notebook is actually saved
e94312d
@bannanc
update README
fe08477
@bannanc
update README
d363836
@bannanc
fix conflicts
d0ab400
@bannanc bannanc closed this May 10, 2018
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codecov-io commented May 10, 2018 •
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Codecov Report

Merging #14 into master will not change coverage.
The diff coverage is n/a.

@bannanc bannanc deleted the bannanc branch May 10, 2018 05:36
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