Files
Greg Landrum 5cf8a6a9b7 Support for a JSON-based molecule interchange format (#1798)
* expose addRing to python

* backup commit

* basics of atom and bond loading

* basics of atom and bond loading

* do bond stereo too

* Loads of cleanups
Read conformers and molecule properties
Better tests
update one of the test values so that we aren't always testing ccw

* enable auto-download of rapidjson distrib

* reader now mostly done (still missing atomic/bond properties)

* a bit of optimization

* a bit of cleanup

* a bit more optimization

* backup

* test zero-order bonds

* prep work for writer (not done)

* add isotope support

* backup

* getting there with the writing

* progress on writing; still need to do the RDKit part though

* can now roundtrip, including chirality.
double bond stereo needs to wait for backend fixes

* add a timing test for benchmarking

* add a timing test for benchmarking

* add another template

* add parse params; optionally set bond types to aromatic; add python wrapper

* disable benchmark run by default

* write conformers

* refactoring

* docs

* port to commonchem

* switch representation

* start reading and writing properties

* fix a memory problem

* set a common_property for gasteiger charges

* parse partial charges

* add partial charge writing

* reformatting

* add support for disabling parts of the parsing

* remove the "name" property from files

* editing

* more post-review changes

* make the molinterchange build optional

* make them really optional
2018-04-02 05:12:03 +02:00
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