* backup
builds but no tests
* deprecate old form
* initial basic tests for bond property lists
* Tests pass
Fixes#8777
* add deprecations to release notes
* - avoid computing size of a constant at runtime
- replace multiple instances of a numeric constant with a literal constant
- avoid unnecessary copying of strings in iterations and function calls
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Co-authored-by: ptosco <paolo.tosco@novartis.com>
* Optimize GetPropsFromDict, use tags for conversion, not the try and fail technique
* Autoconvert strings to ints and bools if possible
* Add autoConvert option to GetPropsAsDict default=true
* Update Code/GraphMol/Wrap/props.hpp
Co-authored-by: Greg Landrum <greg.landrum@gmail.com>
* change autoConvert to autoConvertStrings, add failed datatype conversion notices
* Fix Invariant usage
* Fix namespace for string
* Add GetProp(key, autoConvert) to allow for converting only what you want
* Make TestSetProps private
* Get _TestSetProps from rdmolops
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Co-authored-by: Greg Landrum <greg.landrum@gmail.com>
Co-authored-by: Brian Kelley <bkelley@relaytx.com>
* Allow int->int64 conversions
* Add original python test
* Add self to class method
* Quick cout to see what the error really is
* Add overflow checks to integer conversions in getProp
* Fix conversions, convert to ValueError in python for bad conversions
* Trigger tests to run again
* Revert "Quick cout to see what the error really is"
This reverts commit 70feea687e.
* first crude pass
* fix a deprecation
* change naming scheme, support bools
* add standalone function
* add a default value for missings
* support long lines
* stupid typo
* make operator[] work
* revisit missing value handling
* modify missing value handling
* switch to an alternate scheme for specifying missing values
* clang-format
* First pass at property list parser
still needs more tests
* add test for processMolPropertyLists
* get this working as part of the ForwardSDMolSupplier
* first pass at python wrappers and tests
* clang-format run
* add creation of property lists at the mol level
* wrap long lines on output
* remove PoC implementation
* fix python wrappers
* remove out-of-date reference to the Python PoC
* changes in response to review
