Ric 1e1ff0b084 Start a Maestro file (.mae) writer. (#6069) ...

* start MaeWriter class

* start Wrapping MaeWriter

* mol -> mae block conversion

* copy general properties, except stereo

* improve docstrings

* Fix property filtering

* fail if no atoms; do not write empty bond blocks

* update atom indexes in bond block

* Fixes in MaeMolSupplier: check for duplicate bond definitions, stip property prefixes.

* add some tests

* adjust access, make dp_writer unique_ptr

* make Mol Writers non copyable

* extract bond translation to mapBond

* add write overload with heavy atom color arg

* forward declare mae::Writer, reverse CMakeFile changes

* revert the property filtering "fix"

* add some Python tests

* fix the windows build

* implement getText() static method

* mark the close() method as override

* locally undefine RDK_BUILD_MAEPARSER_SUPPORT

2023-02-17 11:53:17 +01:00

9.6 KiB

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