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choderalab / openmoltools

An open set of tools for automating tasks relating to small molecules
MIT License
63 stars 30 forks source link

Fix warnings with bondtype #297

Closed jchodera closed 4 years ago

jchodera commented 4 years ago

@hannahbrucemacdonald: This should fix the huge number of warnings issued by bondtype.

If tests pass, can you merge and cut a new release?

jchodera commented 4 years ago

Welp, this is probably not right:

Test generation of single ffxml file from a list of molecules, using the gaff2 option. ... ERROR
Warning: Weird total charge: -2147483648!The net charge is assumed to be 0.
         If the weird charge was correct, specify it via the -nc net charge flag.
jchodera commented 4 years ago

Finally! Tests for forcefield stuff pass! Close enough, since everything else is broken.