gemmi-protools 0.1.14__py3-none-any.whl → 0.1.16__py3-none-any.whl

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Files changed (7) hide show
  1. gemmi_protools/utils/align.py +2 -2
  2. gemmi_protools/utils/fixer.py +3 -0
  3. {gemmi_protools-0.1.14.dist-info → gemmi_protools-0.1.16.dist-info}/METADATA +1 -1
  4. {gemmi_protools-0.1.14.dist-info → gemmi_protools-0.1.16.dist-info}/RECORD +7 -7
  5. {gemmi_protools-0.1.14.dist-info → gemmi_protools-0.1.16.dist-info}/WHEEL +0 -0
  6. {gemmi_protools-0.1.14.dist-info → gemmi_protools-0.1.16.dist-info}/licenses/LICENSE +0 -0
  7. {gemmi_protools-0.1.14.dist-info → gemmi_protools-0.1.16.dist-info}/top_level.txt +0 -0
gemmi_protools/utils/align.py CHANGED
@@ -164,8 +164,8 @@ class StructureAligner(object):
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  self.is_aligned = True
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  self.by_query = q_st.chain_ids if query_chains is None else query_chains
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  self.by_ref = r_st.chain_ids if ref_chains is None else ref_chains
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- self.values["query_chain_ids"] = [q_ch_mapper_r[ch] for ch in self.values["query_chain_ids"]]
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- self.values["ref_chain_ids"] = [r_ch_mapper_r[ch] for ch in self.values["ref_chain_ids"]]
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+ self.values["query_chain_ids"] = [q_ch_mapper_r.get(ch, ch) for ch in self.values["query_chain_ids"]]
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+ self.values["ref_chain_ids"] = [r_ch_mapper_r.get(ch, ch) for ch in self.values["ref_chain_ids"]]
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  finally:
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  if os.path.isdir(tmp_dir):
gemmi_protools/utils/fixer.py CHANGED
@@ -221,6 +221,9 @@ def repair_structure(input_file: str,
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  # convert to .pdb
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  st = StructureParser()
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  st.load_from_file(input_file)
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+ # if exist non-1-letter chain ID, rename
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+ org2new = st.make_chain_names_to_one_letter()
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+
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  file_name_r = "in.pdb"
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  in_dir_r = temp_dir
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  st.to_pdb(os.path.join(in_dir_r, file_name_r))
{gemmi_protools-0.1.14.dist-info → gemmi_protools-0.1.16.dist-info}/METADATA RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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  Name: gemmi_protools
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- Version: 0.1.14
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+ Version: 0.1.16
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  Summary: An Enhanced tool to process PDB structures based on Gemmi
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  Author: Luo Jiejian
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  Author-email: Luo Jiejian <luojiejian12@mails.ucas.ac.cn>
{gemmi_protools-0.1.14.dist-info → gemmi_protools-0.1.16.dist-info}/RECORD RENAMED
@@ -14,13 +14,13 @@ gemmi_protools/io/peptide.py,sha256=a2wiEutJmvhl6gDCIzzqRCbmyknk2mwgy2FZ53lXclU,
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  gemmi_protools/io/reader.py,sha256=2AXg1JdYT2LxL6jWVsJkLHQREwAoYR7V-g-hQVgSgGg,16237
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  gemmi_protools/io/struct_info.py,sha256=9nBj1Zer03S8_Wks7L7uRlc9PlbfCKzoaT32pKR58X8,2769
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  gemmi_protools/utils/__init__.py,sha256=F6e1xNT_7lZAWQgNIneH06o2qtWYrHNr_xPUPTwwx5E,29
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- gemmi_protools/utils/align.py,sha256=O9WNvp9Ih9yFN7usjk2CiLYBkP2hMDV3OAIRIALF1ig,7416
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+ gemmi_protools/utils/align.py,sha256=wyJDawxW10kdYWEM1F_LUEc3Qo-3_I7P5hFk-r-yqgY,7432
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  gemmi_protools/utils/dockq.py,sha256=XmMwVEy-H4p6sH_HPcDWA3TP77OWdih0fE_BQJDr4pU,4189
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- gemmi_protools/utils/fixer.py,sha256=WCk2BztM4tSKWp0EGoBFK4Rge330_7LPXNe2kmk-9f0,10046
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+ gemmi_protools/utils/fixer.py,sha256=yP9pTJ67n7z56UFfe2-eEsS3jkJfG2lP4KAEpXxlrnE,10142
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  gemmi_protools/utils/pdb_annot.py,sha256=nnRlLpjczhCP1ojEgsO3FuVgfsyleDZ34QxqyI8-wr0,11143
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  gemmi_protools/utils/ppi.py,sha256=VWYsdxWwQoS1xwEYj5KB96Zz3F8r5Eyuw6NT3ReD-wc,2330
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- gemmi_protools-0.1.14.dist-info/licenses/LICENSE,sha256=JuQvKcgj6n11y5y6nXr9rABv3gJSswc4eTCd5WZBtSY,1062
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- gemmi_protools-0.1.14.dist-info/METADATA,sha256=vU_l0RfkEDmiYAkTl7D-1Bga0MFt7j5PAN1FaMmcaqQ,750
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- gemmi_protools-0.1.14.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
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- gemmi_protools-0.1.14.dist-info/top_level.txt,sha256=P12mYJi5O5EKIn5u-RFaWxuix431CgLacSRD7rBid_U,15
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- gemmi_protools-0.1.14.dist-info/RECORD,,
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+ gemmi_protools-0.1.16.dist-info/licenses/LICENSE,sha256=JuQvKcgj6n11y5y6nXr9rABv3gJSswc4eTCd5WZBtSY,1062
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+ gemmi_protools-0.1.16.dist-info/METADATA,sha256=wxrsd_ApvtPBm1rLrPjFCx8mTt3boSg4-7wlx6mJaZU,750
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+ gemmi_protools-0.1.16.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
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+ gemmi_protools-0.1.16.dist-info/top_level.txt,sha256=P12mYJi5O5EKIn5u-RFaWxuix431CgLacSRD7rBid_U,15
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+ gemmi_protools-0.1.16.dist-info/RECORD,,