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f13849f5

Unverified Commit f13849f5 authored 1 year ago by Xavier Robin

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feat: SCHWED-5980 read charges in compound lib

parent 486a5b2b

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

modules/conop/doc/compoundlib.rst
modules/conop/pymod/export_compound.cc 1 addition, 0 deletions

modules/conop/pymod/export_compound.cc
modules/conop/src/compound.hh 6 additions, 3 deletions

modules/conop/src/compound.hh
modules/conop/src/compound_lib.cc 36 additions, 16 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 6 additions, 0 deletions

modules/conop/tests/test_complib.py
modules/conop/tests/testfiles/test_compounds.cif 98 additions, 1 deletion

modules/conop/tests/testfiles/test_compounds.cif
modules/io/src/mol/chemdict_parser.cc 4 additions, 1 deletion

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

modules/io/src/mol/chemdict_parser.hh

with 157 additions and 22 deletions

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