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486a5b2b

Unverified Commit 486a5b2b authored 1 year ago by Xavier Robin

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feat: SCHWED-6002 add SMILES to compound lib

parent e2f2ee92

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modules/conop/pymod/export_compound.cc 3 additions, 0 deletions

modules/conop/pymod/export_compound.cc
modules/conop/src/compound.hh 6 additions, 0 deletions

modules/conop/src/compound.hh
modules/conop/src/compound_lib.cc 34 additions, 8 deletions

modules/conop/src/compound_lib.cc
modules/conop/src/compound_lib.hh 1 addition, 0 deletions

modules/conop/src/compound_lib.hh
modules/conop/tests/test_complib.py 12 additions, 3 deletions

modules/conop/tests/test_complib.py
modules/conop/tests/test_compound.py 1 addition, 0 deletions

modules/conop/tests/test_compound.py
modules/io/src/mol/chemdict_parser.cc 3 additions, 0 deletions

modules/io/src/mol/chemdict_parser.cc
modules/io/src/mol/chemdict_parser.hh 2 additions, 1 deletion

modules/io/src/mol/chemdict_parser.hh

with 62 additions and 12 deletions

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