Files
rdkit/Code/GraphMol/Substruct
Greg Landrum f829c877d8 MinimalLib: add CFFI interface (#4018)
* hello world works

* more

* more
minimallib needs to be tested

* parse substructure parameters from JSON

* add substruct search and parameters

* add descriptors

* register more descriptors

* fingerprints, first pass

* stop outputting tiny coord vals

* support generating 2d coords

* coordgen testing

* return nulls

* initial 3d support; add/removeHs; cleanup

* Embedding parameters from JSON

* update

* pattern fp, fps as bytes

* use json to configure MFP

* use json to configure rdkit and pattern fps

* aligned 2d coords

* parsing options

* options for writers

* rename remove_hs

* get this working on windows (kind of)

* silence some msvc warnings

* cmake updates

* update python tests

* add the CFFI code to CI builds

* cleanup line ending mess?

* a couple small fixes

* make this work with URF

* support coordMap in the 3D coordinate generation

* updates in response to review
2021-04-15 21:33:52 +02:00
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