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fix bug reg long coordinates #90

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Sep 24, 2021
Merged

fix bug reg long coordinates #90

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2 changes: 1 addition & 1 deletion biopandas/__init__.py
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Original file line number Diff line number Diff line change
Expand Up @@ -24,5 +24,5 @@
# 'X.Y.dev0' is the canonical version of 'X.Y.dev'
#

__version__ = '0.2.9'
__version__ = '0.3.0dev0'
__author__ = "Sebastian Raschka <mail@sebastianraschka.com>"
7 changes: 7 additions & 0 deletions biopandas/pdb/pandas_pdb.py
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Expand Up @@ -548,6 +548,13 @@ def to_pdb(self, path, records=None, gz=False, append_newline=True):
dfs[r]['OUT'] = pd.Series('', index=dfs[r].index)

for c in dfs[r].columns:
# fix issue where coordinates with four or more digits would
# cause issues because the columns become too wide
if c in {'x_coord', 'y_coord', 'z_coord'}:
for idx in range(dfs[r][c].values.shape[0]):
if len(dfs[r][c].values[idx]) > 8:
dfs[r][c].values[idx] = \
str(dfs[r][c].values[idx]).strip()
if c in {'line_idx', 'OUT'}:
pass
elif r in {'ATOM', 'HETATM'} and c not in pdb_df_columns:
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18 changes: 18 additions & 0 deletions docs/CHANGELOG.md
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Expand Up @@ -3,6 +3,24 @@
The CHANGELOG for the current development version is available at
[https://github.com/rasbt/biopandas/blob/main/docs/sources/CHANGELOG.md](https://github.com/rasbt/biopandas/blob/main/docs/sources/CHANGELOG.md).

### 0.3.0dev0 (TBD)

##### Downloads

-

##### New Features

- -

##### Changes

-

##### Bug Fixes

- Fixes a bug where coordinates with more than 4 digits before the decimal point caused a column shift when saving a PDB file. (via PR [90](https://github.com/rasbt/biopandas/pull/90/files)


### 0.2.9 (08-30-2021)

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