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IUPAC-InChI / RInChI

Repository of the IUPAC - RInChI group
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Add API function to load component InChI-s from external source. #17

Closed janholstjensen closed 1 year ago

janholstjensen commented 1 year ago

Add a function to the C API for easily loading already-calculated component InChI-s from an external source and calculate the RInChI from those.

rinchi_from_inchis(reactant_inchis, product_inchis, agent_inchis)

where the ..._inchis parameters are strings with linefeed-delimited InChI strings; either

InChI #1
InChI #2

or

InChI #1
AuxInfo #1
InChI #2
AuxInfo #2

Both forms should be accepted.

janholstjensen commented 1 year ago

Originally suggested in issue #7 .

janholstjensen commented 1 year ago

Now implemented and pushed to branch. Comments are welcome before submitting pull request in a few days.

janholstjensen commented 1 year ago

Pull request #18 has now been merged into the main branch. New API function officially published.

janholstjensen commented 1 year ago

New API function documented in header files:

src/rinchi_lib/rinchi_lib.h:  rinchilib_rinchi_from_inchis()  C API
src/parsers/rinchi_reader.h:  add_inchis_to_reaction()        C++ API