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Studer Gabriel authored
- Required data is extracted from MMCifInfoBioUnit object and fed into a custom BUInfo object - BUInfo object can be serialized into bytestring - Chain names in biounit have following naming scheme: <idx>.<asu_chain_name>. idx -> n-th copy of ASU chain with n starting from 1. - Properties are copied from whatever is stored in assymetric unit - Chain properties copied: ChainType (CHAINTYPE_POLY etc.) - Residue properties copied: OLC, sec struct, ChemClass (PEPTIDE_LINKING etc.), ChemType(AMINOACIDS etc.), IsProtein flag, IsLigand flag - Atom properties copied: name, element, occupancy, bfactor, ishetatm
Studer Gabriel authored- Required data is extracted from MMCifInfoBioUnit object and fed into a custom BUInfo object - BUInfo object can be serialized into bytestring - Chain names in biounit have following naming scheme: <idx>.<asu_chain_name>. idx -> n-th copy of ASU chain with n starting from 1. - Properties are copied from whatever is stored in assymetric unit - Chain properties copied: ChainType (CHAINTYPE_POLY etc.) - Residue properties copied: OLC, sec struct, ChemClass (PEPTIDE_LINKING etc.), ChemType(AMINOACIDS etc.), IsProtein flag, IsLigand flag - Atom properties copied: name, element, occupancy, bfactor, ishetatm
CMakeLists.txt 1.01 KiB
set(OST_MOL_ALG_PYMOD_SOURCES
wrap_mol_alg.cc
export_svd_superpose.cc
export_clash.cc
export_trajectory_analysis.cc
export_structure_analysis.cc
export_contact_overlap.cc
export_accessibility.cc
export_sec_structure.cc
export_non_standard.cc
export_molck.cc
export_membrane.cc
export_entity_to_density.cc
export_biounit.cc
)
set(OST_MOL_ALG_PYMOD_MODULES
"__init__.py"
views.py
superpose.py
qsscoring.py
trajectory_analysis.py
structure_analysis.py
helix_kinks.py
hbond.py
lddt.py
qsscore.py
scoring.py
chain_mapping.py
stereochemistry.py
ligand_scoring.py
dockq.py
contact_score.py
)
if (NOT ENABLE_STATIC)
pymod(NAME mol_alg OUTPUT_DIR ost/mol/alg CPP ${OST_MOL_ALG_PYMOD_SOURCES}
PY ${OST_MOL_ALG_PYMOD_MODULES})
endif()
copy_if_different("${CMAKE_CURRENT_SOURCE_DIR}" "${STAGE_DIR}/share/openstructure"
"stereo_data.json" "STEREO_DATA"
"ost_mol_alg_pymod")
install(FILES "stereo_data.json" DESTINATION "share/openstructure/")