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3eb3b00b

Verified Commit 3eb3b00b authored 1 year ago by Xavier Robin

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feat: FindCompounds for SMILES, InChI, formula

This replaces the awkward FindCompound(... by=) which would return
a single arbitrary compound.

parent c7cba4a8

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CHANGELOG.txt 2 additions, 2 deletions

CHANGELOG.txt
modules/conop/doc/compoundlib.rst 27 additions, 16 deletions

modules/conop/doc/compoundlib.rst
modules/conop/pymod/export_compound.cc 21 additions, 4 deletions

modules/conop/pymod/export_compound.cc
modules/conop/src/compound_lib.cc 112 additions, 60 deletions

modules/conop/src/compound_lib.cc
modules/conop/src/compound_lib.hh 11 additions, 3 deletions

modules/conop/src/compound_lib.hh
modules/conop/src/compound_lib_base.hh 1 addition, 2 deletions

modules/conop/src/compound_lib_base.hh
modules/conop/src/minimal_compound_lib.cc 1 addition, 8 deletions

modules/conop/src/minimal_compound_lib.cc
modules/conop/src/minimal_compound_lib.hh 1 addition, 2 deletions

modules/conop/src/minimal_compound_lib.hh
modules/conop/tests/test_compound.py 19 additions, 9 deletions

modules/conop/tests/test_compound.py

with 195 additions and 106 deletions

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