gemmi-protools 0.1.16__py3-none-any.whl → 1.0.0__py3-none-any.whl
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- gemmi_protools/__init__.py +1 -4
- gemmi_protools/io/convert.py +0 -3
- gemmi_protools/io/reader.py +749 -310
- gemmi_protools/{utils → tools}/align.py +38 -55
- gemmi_protools/tools/dockq.py +127 -0
- gemmi_protools/tools/mesh.py +95 -0
- gemmi_protools/{utils → tools}/pdb_annot.py +21 -106
- gemmi_protools-1.0.0.dist-info/METADATA +41 -0
- gemmi_protools-1.0.0.dist-info/RECORD +19 -0
- gemmi_protools/io/cif_opts.py +0 -173
- gemmi_protools/io/parse_pdb_header.py +0 -387
- gemmi_protools/io/parser.py +0 -292
- gemmi_protools/io/pdb_opts.py +0 -179
- gemmi_protools/io/peptide.py +0 -32
- gemmi_protools/io/struct_info.py +0 -91
- gemmi_protools/utils/dockq.py +0 -139
- gemmi_protools/utils/fixer.py +0 -274
- gemmi_protools/utils/ppi.py +0 -74
- gemmi_protools-0.1.16.dist-info/METADATA +0 -29
- gemmi_protools-0.1.16.dist-info/RECORD +0 -26
- /gemmi_protools/{utils → tools}/__init__.py +0 -0
- {gemmi_protools-0.1.16.dist-info → gemmi_protools-1.0.0.dist-info}/WHEEL +0 -0
- {gemmi_protools-0.1.16.dist-info → gemmi_protools-1.0.0.dist-info}/licenses/LICENSE +0 -0
- {gemmi_protools-0.1.16.dist-info → gemmi_protools-1.0.0.dist-info}/top_level.txt +0 -0
gemmi_protools/__init__.py
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@@ -2,7 +2,4 @@
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@Author: Luo Jiejian
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"""
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from gemmi_protools.io.convert import gemmi2bio, bio2gemmi
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from gemmi_protools.io.reader import StructureParser
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from gemmi_protools.utils.align import StructureAligner
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from gemmi_protools.utils.ppi import ppi_interface_residues
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from gemmi_protools.utils.dockq import dockq_score, dockq_score_interface
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from gemmi_protools.io.reader import StructureParser, is_cif, is_pdb
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gemmi_protools/io/convert.py
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@@ -6,10 +6,8 @@ import gemmi
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import numpy as np
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from Bio.PDB.Structure import Structure as BioStructure
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from Bio.PDB.StructureBuilder import StructureBuilder
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from typeguard import typechecked
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@typechecked
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def gemmi2bio(gemmi_structure: gemmi.Structure) -> BioStructure:
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"""
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Convert gemmi structure to biopython structure
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@@ -52,7 +50,6 @@ def gemmi2bio(gemmi_structure: gemmi.Structure) -> BioStructure:
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return bio_structure
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@typechecked
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def bio2gemmi(bio_structure: BioStructure) -> gemmi.Structure:
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"""
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Convert biopython structure to gemmi structure
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