Greg Landrum 73d26036de Support enumerating some mol file features into MolBundles (#3257) ...

* backup

* compiles

* progress, but not there yet

* basics now working

* start towards adding another test

* test having two variation points

* add actual enumeration and the corresponding tests

* docs and cleanup

* cleanups to get the mac build working

* attempt to get win32 dll builds to work

* dlls are fun

* Add FixedMolSizeMolBundle class

* changes in response to review

Also: add warnings for bad input in ParseV3000Array

* a bit of refactoring

* additional testing

* does not work, backup

* LINKNODES work now

* cleanup

* allow silencing reaction validation warnings during initialization

* docs

* fix (and test) handling of empty enumerations

* silence warnings when doing alchemy

* first pass at a Python wrapper for the enumerator

* Add Java wrappers for MolBundle and the MolEnumerator

* cleanup some comment formatting

2020-07-11 12:54:23 +02:00

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