Ryan/dev work - #30

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Ryan-Rhys wants to merge 49 commits into

Commits on May 1, 2020

Attempting to update clustering.py script.
Ryan-Rhys
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9fbbc2b
Attempting to update clustering.py script.
Ryan-Rhys
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c6c07c6
Attempting to update clustering.py script.
Ryan-Rhys
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1357308
Attempting to update clustering.py script.
Ryan-Rhys
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2b79437
remove kmat
BingqingCheng
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3955df4
remove kmat and KDE
BingqingCheng
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bdb725d
added pca
BingqingCheng
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e3b18c1
remove replot_atomic
BingqingCheng
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dafd392
more clean ups
BingqingCheng
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2cfba89
more clean ups
BingqingCheng
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c004310
missing argument
BingqingCheng
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ec614bc
runs at least
BingqingCheng
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33e2e19
runs at least
BingqingCheng
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eb1e970
runs at least
BingqingCheng
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9adbde6
added kmat back
BingqingCheng
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02135e2
kmat works
BingqingCheng
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2ec047b
kmat works
BingqingCheng
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407c61d
fix indentation
BingqingCheng
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cf01f58
set cluster label to xyz
BingqingCheng
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020c3a0
fixed color function
BingqingCheng
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28bb0bf
touch up
BingqingCheng
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47547c5

Commits on May 2, 2020

Reverting changes to clustering.py script.
Ryan-Rhys
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bb72dde
remove updates to clustering.py script.
Ryan-Rhys
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4bfa75b
Attempting to update clustering.py script.
Ryan-Rhys
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56e9f85
adjusted keepraw.
Ryan-Rhys
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606a064
added extra line to clustering.
Ryan-Rhys
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de6f9ca
reverting default to matrix in pca.py.
Ryan-Rhys
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1a5d33a

Commits on May 6, 2020

Partial changes to molecular-photoswitches example.
Ryan-Rhys
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76ca7e4

Commits on May 7, 2020

Finished Photoswitch example.
Ryan-Rhys
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9782b51
Finished Photoswitch example.
Ryan-Rhys
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b562712

Commits on May 10, 2020

Commits on May 11, 2020

Committing images.
Ryan-Rhys
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cf71d8a
Uploading new photoswitch.csv file.
Ryan-Rhys
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8eb00cd
Updated photoswitches.xyz file.
Ryan-Rhys
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b7948f8
Reordered photoswitch csv and created new xyz file.
Ryan-Rhys
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d61237b

Commits on May 17, 2020

Completed pull from master.
Ryan-Rhys
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110328d
Amended some discrepancies with master.
Ryan-Rhys
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f4f9243

Commits on May 20, 2020

Adding back in ASAPXYZ import to clustering.py script. Removing adtext argument because it doesn't seem to be used anymore.
Ryan-Rhys
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63f0507
Deleted png files.
Ryan-Rhys
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70baefe
Merge branches 'Ryan/dev_work' and 'master' of https://github.com/BingqingCheng/ASAP into ryan/dev_work
Ryan-Rhys
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6c9c467
Fingerprint class implemented for Morgan fingerprints.
Ryan-Rhys
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872de3c
Adding rdkit to the setup.py. Cosmetics
Ryan-Rhys
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320d324
Adding conda dependency to yaml file.
Ryan-Rhys
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ec0b53b
Adding conda dependency to yaml file.
Ryan-Rhys
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ad09a7e
Adding conda dependency to yaml file.
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dcb00b2
Replaced __init__.py file in cli directory.
Ryan-Rhys
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ec57413