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6d884cf1

Verified Commit 6d884cf1 authored 1 year ago by Xavier Robin

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feat: add obsolete information in compound lib

This allows preferentially picking a non-obsolete compound
in FindCompound by="smiles/inchi"

parent d6de1def

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CHANGELOG.txt 7 additions, 3 deletions

CHANGELOG.txt
modules/conop/doc/compoundlib.rst 19 additions, 0 deletions

modules/conop/doc/compoundlib.rst
modules/conop/pymod/export_compound.cc 4 additions, 0 deletions

modules/conop/pymod/export_compound.cc
modules/conop/src/compound.hh 20 additions, 0 deletions

modules/conop/src/compound.hh
modules/conop/src/compound_lib.cc 45 additions, 4 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, 0 deletions

modules/conop/tests/test_complib.py
modules/conop/tests/test_compound.py 23 additions, 0 deletions

modules/conop/tests/test_compound.py
modules/conop/tests/testfiles/test_compounds.cif 77 additions, 0 deletions

modules/conop/tests/testfiles/test_compounds.cif
modules/io/src/mol/chemdict_parser.cc 11 additions, 1 deletion

modules/io/src/mol/chemdict_parser.cc

with 219 additions and 8 deletions

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