Greg Landrum d15efc1ac9 Make the defaults for some functions less error prone. (#1690) ...

* auto generate coords in mol block writer if includeChirality = True

* default to include chirality when writing mol blocks/files

* make isomeric smiles the default; note that not all tests are passing at the moment

* update a reaction test

* update expected cartridge search results
at this point all python, c++, and cartridge tests pass

* docs

* update incompatibility docs

* update doctests

* these now build

* minor example update

* update expected c++

* typo

* make allowCXSMILES=true the default

* add auto perception of chirality when reading 3D structures from mol blocks

* explain changes in release notes

* further doc update

2017-12-22 08:09:36 -05:00

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rdkit

Make the defaults for some functions less error prone. (#1690)

2017-12-22 08:09:36 -05:00