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2.1.0 Release #21

Merged
merged 22 commits into from
Jan 28, 2019
Merged

2.1.0 Release #21

merged 22 commits into from
Jan 28, 2019

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tjkessler
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  • Integrated various tools:
    • Database creation tool (wrappers for Open Babel, PaDEL-Descriptor)
    • Using project tool (supply text w/ molecules, ECNet .prj file)
    • Get SMILES from molecule name (PubChemPy)
    • Convert SMILES to MDL/SDF
    • Convert MDL/SDF to QSPR descriptors
  • Added unit tests for database creation tool, using project tool
  • Removed command line tools (integrated, above)
  • Added various databases:
    • Cloud point
    • Pour point
    • Yield sooting index

@tjkessler
Initial work on Babel/PaDEL package integration
b1f3e5e
@tjkessler
Minor bug fix
6164061
@tjkessler
Finalized tool integrations
542ad24
@tjkessler
Removed tools/*, now integrated into ECNet
6222643
@tjkessler
Added header; rearranged imports; removed __main__ func
46ca893
@tjkessler
Added PubChemPy as dependency
69c18d0
@tjkessler
If PaDEL fails 3 times, raise exception
25ab7f3
@tjkessler
Added unit tests for database creation
1b6dd24
@tjkessler
Added log message when saving results
66befc0
@tjkessler
Updated default config values
1a03777
@tjkessler
Added timeout wrapper for Babel; adjusted timeout times
712744b
@tjkessler
Added databases for cloud point, pour point
e37c2a2
@tjkessler
Update README.md
826ca77
@tjkessler
Descriptors w/ blank values removed
3a86523
@tjkessler
Bug fix
fd06337
@tjkessler
Added tool to predict for new data
982026c
@tjkessler
Added unit test for predicting new data
a90cdd7
@tjkessler
Added explicit check to remove
f0620af
@tjkessler
Updated call_loc args per ColorLogging update
8939ed8
@tjkessler
Version bump: 2.0.1 -> 2.1.0
d57a9e0
@tjkessler
Added YSI databases
9208bb5
@tjkessler
Added documentation for DB creation
69a8629
@tjkessler tjkessler requested a review from hgromer January 27, 2019 23:09
@tjkessler tjkessler self-assigned this Jan 27, 2019
@bryanwweber bryanwweber mentioned this pull request Jan 28, 2019
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hgromer
hgromer approved these changes Jan 28, 2019
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Tested and working!

@tjkessler tjkessler merged commit 7360c08 into master Jan 28, 2019
@tjkessler tjkessler deleted the dev branch January 28, 2019 02:52
@tjkessler tjkessler restored the dev branch January 28, 2019 02:53
@tjkessler tjkessler deleted the dev branch January 28, 2019 02:53
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@hgromer hgromer hgromer approved these changes

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@tjkessler @hgromer