openforcefield smarty issues

openforcefield / smarty

Chemical perception tree automated exploration tool.

http://openforcefield.org

MIT License

19 stars 8 forks source link

issues

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Fix bottom of README

#266 bannanc opened 6 years ago
0
[WIP] Add coverage to travis tests

#265 bannanc opened 6 years ago
6
Add code coverage

#264 bannanc opened 6 years ago
2
Transition issues to openforcefield repo?

#263 bannanc opened 6 years ago
2
Pin openforcefield version

#262 bannanc opened 6 years ago
1
Improving efficiency of code in smirky - for future move proposal tools

#261 bannanc closed 6 years ago
4
Change open-forcefield-group to openforcefield

#260 bannanc closed 6 years ago
0
Updating SMARTY decorators

#259 camizanette closed 6 years ago
7
Correct checking for divide by zero risk when parsing "trajectory" file in score_utils

#258 bannanc closed 7 years ago
5
checking on tests, networkx, and small README update.

#257 bannanc closed 7 years ago
13
Updating odds for decision making inside SMIRKY

#256 bannanc closed 7 years ago
3
Remove `The-SMIRFF-force-field-format.md`

#255 bannanc closed 7 years ago
2
remove repeat molecules from smirky

#254 bannanc closed 7 years ago
3
SMIRKY scoring problem caused by repeat molecules

#253 bannanc closed 7 years ago
11
isinstance for file doesn't work in python3

#252 bannanc closed 7 years ago
4
Potential speed up for smirky by removing chemical environment tracking

#251 bannanc opened 7 years ago
8
Remove redundancies with openforcefield

#250 bannanc closed 7 years ago
4
[WIP] updating SMIRKS parsing in ChemicalEnvironments

#249 bannanc closed 7 years ago
9
Chemical Environments handling replacement strings incorrectly

#248 bannanc closed 7 years ago
7
Clean up conversion utilities already moved to openforcefield

#247 davidlmobley closed 7 years ago
4
Merging Master

#246 bannanc closed 7 years ago
0
Depicting molecules in python3

#245 bannanc closed 7 years ago
1
Remove SMIRFF/SMIRNOFF and ChemicalEnvironment remnants from this repo

#244 jchodera closed 7 years ago
8
Clean up branches

#243 jchodera closed 6 years ago
2
Add Zenodo DOI badge

#242 jchodera closed 7 years ago
1
Increment version number now that 0.1.5 release out.

#241 davidlmobley closed 7 years ago
0
Turn on zenodo for this repo

#240 davidlmobley closed 7 years ago
2
Initial support for bond constraints

#239 jchodera closed 7 years ago
5
Smirky replaces initial VdW types with generic

#238 bannanc closed 7 years ago
1
Updating smirky checks on reference typed molecules

#237 bannanc closed 7 years ago
5
Issue with SMIRKY and typing molecules

#236 bannanc closed 7 years ago
5
Migrate to new charging engine (waiting)

#235 davidlmobley opened 7 years ago
3
Changing how SMARTY treats base types

#234 camizanette closed 7 years ago
31
Convert_frcmod.py should take dates and authors from the smirffishFrcmod file

#233 bannanc closed 7 years ago
4
Update smirnoff99Frosst to remove generics in DrugBank

#232 bannanc closed 7 years ago
12
MiniDrugBank with no generics

#231 bannanc closed 7 years ago
0
README updates and another smirff99Frosst move

#230 bannanc closed 7 years ago
2
Main README is outdated with smarty changes

#229 bannanc closed 7 years ago
1
Fix travis tests/builds failing due to timeout

#228 davidlmobley closed 7 years ago
5
Remove repeated molecules in MiniDrugBank

#227 bannanc closed 7 years ago
0
More problems with MiniDrugBank: repeat molecules and generic parameters

#226 bannanc closed 7 years ago
5
Discussing the importance of 3D structure and stereochemistry

#225 bannanc opened 7 years ago
5
MiniDrugBank with 3D coordinates

#224 bannanc closed 7 years ago
2
Errors when running SMIRKY on MiniDrugBank

#223 bannanc closed 7 years ago
9
How to treat base types in smarty

#222 bannanc closed 7 years ago
14
Non-bonded potentials

#221 ramess101 opened 7 years ago
1
United-atom Types

#220 ramess101 opened 7 years ago
24
Switch to main OpenEye releases rather than beta channel

#219 davidlmobley closed 6 years ago
3
fix date in smirff99Frosst

#218 bannanc closed 7 years ago
1
Updating general ether torsion

#217 bannanc closed 7 years ago
1