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RDKit MD #24

Merged
merged 18 commits into from
Feb 20, 2024
Merged

RDKit MD #24

merged 18 commits into from
Feb 20, 2024

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jessbade
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@jessbade jessbade commented Feb 7, 2024 •
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  • Adds RDKit MD functionality
  • Adds testing for RDKit MD
  • Adds empty doc strings for parse file (will address in docs branch)
  • Moves very long TINKER parsing lists to resources
  • Adds TINKER lookup helper func to utils

@jessbade
Add configuration funcs for rdkit md
5a04ba0
@jessbade
Add etkdg configuration to md
a69208e
@jessbade
Update RDKit finish, run funcs
d3bb165
@jessbade
Add docstring formatting, create rdkit parser
5ec8857
@jessbade
Add tinker lookup helper func
358c93d
@jessbade
Replace long tinker list with lookup func to resource file
bf8a384
@jessbade
Add confID to rdkit conformers, conf ensemble conversion
deeb0ac
@jessbade
Remove unnecessary rdkit parsing class
8fc40e5
@jessbade
Add resource file for tinker atom type lookup
b8ef137
@jessbade
Modify load_mol_obj to isinstance check
d2f1c48
@jessbade
Fix rdkit conformer parse (finish step)
fb7c74d
@jessbade
Clean up rdkit conformer configuration
5a14b60
@jessbade
Clean up RDKitWrapper doc strings
84958cf
@jessbade
Change RDKitWrapper docstring
f9bbfc9
@jessbade
Add rdkit test to program selector and linting
d3dea6f
@jessbade
Fix RDKit tests failing
61f76fc
@jessbade
Add type hints, fix exception raising in RDKitWrapper
ea7c32c
@jessbade
Fix linting spacing
1070db6
@jessbade jessbade requested a review from smcolby February 7, 2024 22:07
@smcolby smcolby merged commit 3e33a7e into master Feb 20, 2024
8 checks passed
@smcolby smcolby deleted the rdkitmd branch February 20, 2024 21:45
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@smcolby smcolby smcolby approved these changes

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@jessbade @smcolby