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environment.py
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this is adapted from the openforcefield ChemicalEnvironments class.
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When the openforcefield package fully supports RDKit and OpenEye I will think about
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switching to that as a dependency, although it would mean we're locked into RDKit
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or OpenEye and not other toolkits
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This script includes the base ChemicalEnvironment class with isValid adapted
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to use chemper's is_smirks_valid.
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If we decide we really need our own version of this code I will do a full update here.
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If, as I suspect will happen, we make openforcefield a dependency
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I will put in a PR to that repo with this code updated to be match pep8.
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There have been some on going debates over where chemper should live,
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here or in the base openforcefield toolkit. Due to the want to update
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this module for use in chemper amidst the openforcefield 0.2.0 overall,
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environment.py has been updated independently in this repository.
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The only function of real use in openforcefield.py is the `get_type` function,
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which has also been updated here.
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AUTHORS
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Files Coverage
chemper 89.19%
Project Totals (12 files) 89.19%
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TRAVIS_OS_NAME=osx
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