pdb-tools 2.5.1__py3-none-any.whl → 2.6.1__py3-none-any.whl

{pdb_tools-2.5.1.dist-info → pdb_tools-2.6.1.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: pdb-tools
-Version: 2.5.1
+Version: 2.6.1
 Summary: A swiss army knife for PDB files.
 Home-page: http://bonvinlab.org/pdb-tools
 Author: Joao Rodrigues
@@ -38,7 +38,7 @@ Dynamic: summary
 
 [![PyPI version](https://badge.fury.io/py/pdb-tools.svg)](https://pypi.python.org/pypi/pdb-tools)
 [![PyPi Downloads](https://img.shields.io/pypi/dm/pdb-tools.svg)](https://pypi.python.org/pypi/pdb-tools)
-[![tests](https://github.com/haddocking/pdb-tools/workflows/ci/badge.svg?branch=master)](https://github.com/haddocking/pdb-tools/actions?workflow=ci)
+[![ci](https://github.com/haddocking/pdb-tools/actions/workflows/ci.yml/badge.svg)](https://github.com/haddocking/pdb-tools/actions/workflows/ci.yml)
 [![DOI](https://zenodo.org/badge/27217350.svg)](https://doi.org/10.12688/f1000research.17456.1)
 
 A swiss army knife for manipulating and editing PDB files.

{pdb_tools-2.5.1.dist-info → pdb_tools-2.6.1.dist-info}/RECORD

@@ -1,4 +1,4 @@
-pdb_tools-2.5.1.dist-info/licenses/LICENSE,sha256=cT2RbiAZ-YA-Vr_FpRv5cgvS3zh_KjQlBnvoewjElNQ,11350
+pdb_tools-2.6.1.dist-info/licenses/LICENSE,sha256=cT2RbiAZ-YA-Vr_FpRv5cgvS3zh_KjQlBnvoewjElNQ,11350
 pdbtools/__init__.py,sha256=FN83ZHvtgK83OaOvhaKBJXqvn44ikqLt1pXloqS03O8,3320
 pdbtools/pdb_b.py,sha256=stTb1z6uzpUl564wfcU6SqR5f8eLGP5B-l5TuyKQBfs,5026
 pdbtools/pdb_chain.py,sha256=pA4k_Qc25eYEu7Cuq0T9uiKcPckpG-ZisOiKyE16Ako,4955
@@ -14,7 +14,7 @@ pdbtools/pdb_delresname.py,sha256=aNOyr_LcYO4UakaPuJxC64s6pd1ZnZTx2wJ3up_Mvow,52
 pdbtools/pdb_element.py,sha256=dnij6pHjzRCrVQ-CerlQBe3QqZ_FRpajV1l-7jYvDQY,5321
 pdbtools/pdb_fetch.py,sha256=QU6hRsyDeY9xZJMk5mv8_QaoMQVJCyIB4Pvp2Hs6tc4,4800
 pdbtools/pdb_fixinsert.py,sha256=vKK7ucVh8Ipx3kHpYN-KetQg7Rr0lC1O_E71FBHZ3jE,7092
-pdbtools/pdb_fromcif.py,sha256=OSMaRdUn6pQmiikVfX4jLztsE68jN_l167tQW1QtvkY,8197
+pdbtools/pdb_fromcif.py,sha256=55_XeSJGAiODeDdDYmraIoJuWYpcIJjxR2j9_5wMKkg,8168
 pdbtools/pdb_gap.py,sha256=SHQp7W_Lc4z7Pr1_xdjy67IYHYMboMgXF1JaQ5pdIn0,4326
 pdbtools/pdb_head.py,sha256=0GPzlYIQZIugMZLLXtHwPGvvY4ukNJIg3gNgSkjocDg,5082
 pdbtools/pdb_intersect.py,sha256=JFo8_7kqJGHSjZjEPsCjeTBj2L3pUxtUB3rH8leK7rg,3890
@@ -40,7 +40,7 @@ pdbtools/pdb_selseg.py,sha256=xFRfcVrqbWv_9HhLQbKvPOedhbmdU-s4GoVupAvxWzs,5089
 pdbtools/pdb_shiftres.py,sha256=LrZufworF1xF0u_uY0_QYjIfU7Uk7AftWJAwnN5BXL4,5079
 pdbtools/pdb_sort.py,sha256=szYyd5NhpVjfNSEO07LBuFtHHM3eZXRfZ-T7YNORs60,8280
 pdbtools/pdb_splitchain.py,sha256=TepAD4vlUD7kc3oqJQ49WOM7xr8hdvisP6BgZfkGbNc,3765
-pdbtools/pdb_splitmodel.py,sha256=oXUiZn_TY8q2jl5_KEVI1ydE7P3W5kp7X8cM7nQO-Co,3577
+pdbtools/pdb_splitmodel.py,sha256=EwE7xklqT0LTJIP6wezOjpp1cwcdoSeCkWkJFtRXN1s,3626
 pdbtools/pdb_splitseg.py,sha256=g5pQ9rye9q3cgY866ZwDaCNEAzevKOr_ePX84L0tdUw,3868
 pdbtools/pdb_tidy.py,sha256=fJWDyU5wdJvxwz3BTi88k75K1Zu2-qmsJW-EJ52xC2Q,8644
 pdbtools/pdb_tocif.py,sha256=8xS8eROua71uzxB8kR9WOKmnaJAdr11XKPVFwhLUZOY,6768
@@ -48,8 +48,8 @@ pdbtools/pdb_tofasta.py,sha256=n9RxmiVcSo1sX-oWMly4-Xi4YwNviLCk0uuGQYt1gFE,6336
 pdbtools/pdb_uniqname.py,sha256=uucIbHShFdHl6nskcrALNf_jzHgFA8zCyx0dXtONRVM,3890
 pdbtools/pdb_validate.py,sha256=yTjlgexYoB52oLr3kFlSBqhPh-WeZWSAEuBPaORiCyY,6286
 pdbtools/pdb_wc.py,sha256=0aOGwNG66A4tUJANt-r1z_Pp3LoCOadHXGpmSoabNGU,8477
-pdb_tools-2.5.1.dist-info/METADATA,sha256=ay9s_BABr4O2KRIFNXQecjZL-nf0fMSvCSTYjA66hj4,6780
-pdb_tools-2.5.1.dist-info/WHEEL,sha256=qELbo2s1Yzl39ZmrAibXA2jjPLUYfnVhUNTlyF1rq0Y,92
-pdb_tools-2.5.1.dist-info/entry_points.txt,sha256=ZwR1wuBJ03mYzXiYYToZqtHlw1CV4OQxAUgJ2iR_AXk,1986
-pdb_tools-2.5.1.dist-info/top_level.txt,sha256=VJ80Sd0ldoM5Fb0EG_JRbs2GmslbFIKBL8Y0Rok8q-U,9
-pdb_tools-2.5.1.dist-info/RECORD,,
+pdb_tools-2.6.1.dist-info/METADATA,sha256=wwUspjg5lRk1DE8pCVlqkkWz7ibWAuypVp6oPJqQDFY,6780
+pdb_tools-2.6.1.dist-info/WHEEL,sha256=wUyA8OaulRlbfwMtmQsvNngGrxQHAvkKcvRmdizlJi0,92
+pdb_tools-2.6.1.dist-info/entry_points.txt,sha256=ZwR1wuBJ03mYzXiYYToZqtHlw1CV4OQxAUgJ2iR_AXk,1986
+pdb_tools-2.6.1.dist-info/top_level.txt,sha256=VJ80Sd0ldoM5Fb0EG_JRbs2GmslbFIKBL8Y0Rok8q-U,9
+pdb_tools-2.6.1.dist-info/RECORD,,

{pdb_tools-2.5.1.dist-info → pdb_tools-2.6.1.dist-info}/WHEEL

@@ -1,5 +1,5 @@
 Wheel-Version: 1.0
-Generator: setuptools (80.10.1)
+Generator: setuptools (80.10.2)
 Root-Is-Purelib: true
 Tag: py3-none-any
 

pdbtools/pdb_fromcif.py

@@ -176,10 +176,9 @@ def run(fhandle):
             occ = float(fields[labels.get('_atom_site.occupancy')])
             bfactor = float(fields[labels.get('_atom_site.B_iso_or_equiv')])
 
-            charge = fields[labels.get('_atom_site.pdbx_formal_charge')]
             try:
-                charge = charge
-            except ValueError:
+                charge = fields[labels.get('_atom_site.pdbx_formal_charge')]
+            except TypeError:
                 charge = '  '
 
             segid = chainid

pdbtools/pdb_splitmodel.py

@@ -102,7 +102,8 @@ def run(fhandle, outname=None):
     records = ('ATOM', 'HETATM', 'ANISOU', 'TER')
     for line in fhandle:
         if line.startswith('MODEL'):
-            model_no = line[10:14].strip()
+            parts = line.split()
+            model_no = parts[1] if len(parts) > 1 else "0"
             fh = open(basename + '_' + model_no + '.pdb', 'w')
             model_lines = []