enzymetk 0.0.3__py3-none-any.whl → 0.0.4__py3-none-any.whl

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Files changed (9) hide show
  1. enzymetk/__init__.py +1 -1
  2. enzymetk/dock_chai_step.py +6 -4
  3. {enzymetk-0.0.3.dist-info → enzymetk-0.0.4.dist-info}/METADATA +1 -1
  4. {enzymetk-0.0.3.dist-info → enzymetk-0.0.4.dist-info}/RECORD +9 -9
  5. {enzymetk-0.0.3.data → enzymetk-0.0.4.data}/data/LICENSE +0 -0
  6. {enzymetk-0.0.3.dist-info → enzymetk-0.0.4.dist-info}/WHEEL +0 -0
  7. {enzymetk-0.0.3.dist-info → enzymetk-0.0.4.dist-info}/entry_points.txt +0 -0
  8. {enzymetk-0.0.3.dist-info → enzymetk-0.0.4.dist-info}/licenses/LICENSE +0 -0
  9. {enzymetk-0.0.3.dist-info → enzymetk-0.0.4.dist-info}/top_level.txt +0 -0
enzymetk/__init__.py CHANGED
@@ -22,7 +22,7 @@ Date: March 2025
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  __title__ = 'enzymetk'
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  __description__ = 'Toolkit for enzymes and what not'
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  __url__ = 'https://github.com/arianemora/enzyme-tk/'
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- __version__ = '0.0.3'
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+ __version__ = '0.0.4'
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  __author__ = 'Ariane Mora'
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  __author_email__ = 'ariane.n.mora@gmail.com'
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  __license__ = 'GPL3'
enzymetk/dock_chai_step.py CHANGED
@@ -11,16 +11,17 @@ logger.setLevel(logging.INFO)
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  class Chai(Step):
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- def __init__(self, id_col: str, seq_col: str, substrate_col: str, output_dir: str, num_threads: int):
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+ def __init__(self, id_col: str, seq_col: str, substrate_col: str, cofactor_col: str, output_dir: str, num_threads: int):
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  self.id_col = id_col
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  self.seq_col = seq_col
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  self.substrate_col = substrate_col
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+ self.cofactor_col = cofactor_col
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  self.output_dir = output_dir or None
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  self.num_threads = num_threads or 1
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- def __execute(self, df: pd.DataFrame, tmp_dir: str) -> pd.DataFrame:
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+ def __execute(self, df: pd.DataFrame, tmp_dir: str):
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  output_filenames = []
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- for run_id, seq, substrate in df[[self.id_col, self.seq_col, self.substrate_col]].values:
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+ for run_id, seq, substrate, cofactor in df[[self.id_col, self.seq_col, self.substrate_col, self.cofactor_col]].values:
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  # Might have an issue if the things are not correctly installed in the same dicrectory
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  if not isinstance(substrate, str):
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  substrate = ''
@@ -28,7 +29,8 @@ class Chai(Step):
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  run_chai(run_id, # name
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  seq, # sequence
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  substrate, # ligand as smiles
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- tmp_dir)
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+ tmp_dir,
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+ cofactor)
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  output_filenames.append(f'{tmp_dir}/{run_id}/')
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  return output_filenames
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{enzymetk-0.0.3.dist-info → enzymetk-0.0.4.dist-info}/METADATA RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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  Name: enzymetk
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- Version: 0.0.3
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+ Version: 0.0.4
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  Home-page: https://github.com/arianemora/enzyme-tk/
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  Author: Ariane Mora
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  Author-email: ariane.n.mora@gmail.com
{enzymetk-0.0.3.dist-info → enzymetk-0.0.4.dist-info}/RECORD RENAMED
@@ -1,9 +1,9 @@
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- enzymetk/__init__.py,sha256=M0RnPOHNcHlvlUeRzbaIZmDhumeBjnVxZHXs7s_4g7A,1575
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+ enzymetk/__init__.py,sha256=-g2kdEs7-TwSGmKb3xcqBtn7O8IppRWrsYd2Zhgw7n8,1575
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  enzymetk/annotateEC_CLEAN_step.py,sha256=Id4uMtETKjvsnz58SGXlw9r-5T0TYOcvhS3Mi9xhHTw,5448
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  enzymetk/annotateEC_CREEP_step.py,sha256=CZ0mh1UhVp0VShAzHnr9iifB2h1bCeMaHmBUj__t80Y,4215
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  enzymetk/annotateEC_proteinfer_step.py,sha256=GTy27Z5SyG2EPvlf9HTZZ-HRG8FrAs9p0G0OCPmcIW4,6245
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  enzymetk/dock_boltz_step.py,sha256=pHkJSMTgKq0deEM-_cphXlQH1VL73BvRh8JEpv8ighA,1779
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- enzymetk/dock_chai_step.py,sha256=3LFnsmxmkKWesbM1pXxCUlPDDD0E93ezpojBdEEdVzw,1871
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+ enzymetk/dock_chai_step.py,sha256=911VbVPC24gGerB1162M4v1lHUDcUtuN65TcDJm3vZI,1975
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  enzymetk/dock_vina_step.py,sha256=_pPJ9ClpMYwPUl6Y7udqzrRzBJeKhENk3U3zy238PVY,3220
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  enzymetk/embedchem_chemberta_step.py,sha256=uS7qf_adO0X_sACnCp3ULakTtepx0soHL9y6WMnaaqk,2328
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  enzymetk/embedchem_rxnfp_run.py,sha256=n6ERAhql947-L0-_xvsBHLFyixjUW5yknDPHdM4CNOQ,1061
@@ -36,10 +36,10 @@ enzymetk/similarity_mmseqs_step.py,sha256=FSne7ATtkPBDJzk_-c6W-ZHfGStiGNEtpWMerX
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  enzymetk/similarity_reaction_step.py,sha256=4hVUMLxxkhokoVFkVcWnFfV0H_-uoG7kHIv07g3f4ZQ,2856
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  enzymetk/similarity_substrate_step.py,sha256=JknH0uhLc1OKVJbnXWtBIArgthXteijl7MuGWzBqVlA,2386
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  enzymetk/step.py,sha256=LmcIyUh7XFxyt2P2LwtFJZ8Ca9Nyo7nLz6dRejHxkoc,1762
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- enzymetk-0.0.3.data/data/LICENSE,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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- enzymetk-0.0.3.dist-info/licenses/LICENSE,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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- enzymetk-0.0.3.dist-info/METADATA,sha256=eFL4-SCDtyE50Admu1H5f29liYHXr04WDc31NBb-9Co,23068
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- enzymetk-0.0.3.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
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- enzymetk-0.0.3.dist-info/entry_points.txt,sha256=RU3pSTXg2RyNLlc0asRpBYRkmv5GpRP7teeDY7Tr7e0,52
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- enzymetk-0.0.3.dist-info/top_level.txt,sha256=Qct8wLw9EjZ4yfKaKeJHBjWWuoK_FwHZgbIBb6PwBgg,9
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- enzymetk-0.0.3.dist-info/RECORD,,
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+ enzymetk-0.0.4.data/data/LICENSE,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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+ enzymetk-0.0.4.dist-info/licenses/LICENSE,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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+ enzymetk-0.0.4.dist-info/METADATA,sha256=QY2A_ZpPzVQRHrTfBXCmH0udub5N8topYBw6H3dv9_g,23068
42
+ enzymetk-0.0.4.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
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+ enzymetk-0.0.4.dist-info/entry_points.txt,sha256=RU3pSTXg2RyNLlc0asRpBYRkmv5GpRP7teeDY7Tr7e0,52
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+ enzymetk-0.0.4.dist-info/top_level.txt,sha256=Qct8wLw9EjZ4yfKaKeJHBjWWuoK_FwHZgbIBb6PwBgg,9
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+ enzymetk-0.0.4.dist-info/RECORD,,