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d6de1def

Verified Commit d6de1def authored 1 year ago by Xavier Robin

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feat: Find compound by SMILES or InChI code/key

parent c941b153

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Changes 7

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modules/conop/doc/compoundlib.rst 10 additions, 4 deletions

modules/conop/doc/compoundlib.rst
modules/conop/pymod/export_compound.cc 4 additions, 3 deletions

modules/conop/pymod/export_compound.cc
modules/conop/src/compound_lib.cc 31 additions, 6 deletions

modules/conop/src/compound_lib.cc
modules/conop/src/compound_lib.hh 2 additions, 1 deletion

modules/conop/src/compound_lib.hh
modules/conop/src/compound_lib_base.hh 2 additions, 1 deletion

modules/conop/src/compound_lib_base.hh
modules/conop/src/minimal_compound_lib.cc 8 additions, 1 deletion

modules/conop/src/minimal_compound_lib.cc
modules/conop/src/minimal_compound_lib.hh 2 additions, 1 deletion

modules/conop/src/minimal_compound_lib.hh

with 59 additions and 17 deletions

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