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mmcif writer: Derive info on chemical components from compound library
previously this was done with residue ChemClasses. This is set by the compound library anyways during processing when loading a structure. The problem: when we suddenly need info on chemical components for stuff that is in the SEQRES but nowhere resolved in the structure. I really tried hard to avoid the requirement for the compound library in mmcif writing but there seems no way around.
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- modules/io/doc/mmcif.rst 18 additions, 12 deletionsmodules/io/doc/mmcif.rst
- modules/io/pymod/__init__.py 8 additions, 2 deletionsmodules/io/pymod/__init__.py
- modules/io/pymod/export_mmcif_io.cc 20 additions, 10 deletionsmodules/io/pymod/export_mmcif_io.cc
- modules/io/src/mol/mmcif_str.cc 8 additions, 4 deletionsmodules/io/src/mol/mmcif_str.cc
- modules/io/src/mol/mmcif_str.hh 2 additions, 2 deletionsmodules/io/src/mol/mmcif_str.hh
- modules/io/src/mol/mmcif_writer.cc 113 additions, 274 deletionsmodules/io/src/mol/mmcif_writer.cc
- modules/io/src/mol/mmcif_writer.hh 5 additions, 4 deletionsmodules/io/src/mol/mmcif_writer.hh
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