openforcefield / cmiles

Generate canonical molecule identifiers for quantum chemistry database

https://cmiles.readthedocs.io

MIT License

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Small fix #16

Closed ChayaSt closed 5 years ago

ChayaSt commented 5 years ago

Description

get_map_ordered_geometry can take as input an OEMol or OEConf. A conformer does not need to be checked if it only has one conformer, only an OEMol needs to be checked.

codecov-io commented 5 years ago

Codecov Report

Merging #16 into master will increase coverage by 0.01%. The diff coverage is 66.66%.