rdworks 0.42.1__py3-none-any.whl → 0.43.1__py3-none-any.whl

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Files changed (7) hide show
  1. rdworks/__init__.py +1 -1
  2. rdworks/conf.py +10 -1
  3. {rdworks-0.42.1.dist-info → rdworks-0.43.1.dist-info}/METADATA +1 -1
  4. {rdworks-0.42.1.dist-info → rdworks-0.43.1.dist-info}/RECORD +7 -7
  5. {rdworks-0.42.1.dist-info → rdworks-0.43.1.dist-info}/WHEEL +0 -0
  6. {rdworks-0.42.1.dist-info → rdworks-0.43.1.dist-info}/licenses/LICENSE +0 -0
  7. {rdworks-0.42.1.dist-info → rdworks-0.43.1.dist-info}/top_level.txt +0 -0
rdworks/__init__.py CHANGED
@@ -1,4 +1,4 @@
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- __version__ = '0.42.1'
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+ __version__ = '0.43.1'
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  from rdworks.conf import Conf
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  from rdworks.mol import Mol
rdworks/conf.py CHANGED
@@ -681,6 +681,15 @@ class Conf:
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  rdmol.SetProp(k, str(v))
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  f.write(rdmol)
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  return in_memory.getvalue()
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+
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+
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+ def to_smi(self) -> str:
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+ """Returns SMILES containing explicit hydrogens
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+
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+ Returns:
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+ str: SMILES
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+ """
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+ return Chem.MolToSmiles(self.rdmol)
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  def to_png(self,
@@ -763,4 +772,4 @@ class Conf:
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  highlight_bonds = highlight_bonds,
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  redraw = redraw,
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  coordgen = coordgen,
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- optimize = optimize)
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+ optimize = optimize)
{rdworks-0.42.1.dist-info → rdworks-0.43.1.dist-info}/METADATA RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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  Name: rdworks
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- Version: 0.42.1
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+ Version: 0.43.1
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  Summary: Routine tasks built on RDKit and other tools
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  Author-email: Sung-Hun Bae <sunghun.bae@gmail.com>
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  Maintainer-email: Sung-Hun Bae <sunghun.bae@gmail.com>
{rdworks-0.42.1.dist-info → rdworks-0.43.1.dist-info}/RECORD RENAMED
@@ -1,5 +1,5 @@
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- rdworks/__init__.py,sha256=7OkViRiczFQfW5O29ls7ozHiJrbVoYudKHxplgQ8Wmo,1368
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- rdworks/conf.py,sha256=wSAffrHMbZW55gh8Dahz4ZkusUN_DlD_ieiVHFKVdXY,31348
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+ rdworks/__init__.py,sha256=Zc1uirkVz94Y_9nQYs0bihdwDRQJeHksMdAGV1qjKh4,1368
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+ rdworks/conf.py,sha256=KCjmXde-C0OeCHI5be_9LcT0iCJmZxtpIAEcdgMLWUs,31544
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  rdworks/descriptor.py,sha256=34T_dQ6g8v3u-ym8TLKbQtxIIV5TEo-d3pdedq3o-cg,2106
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  rdworks/display.py,sha256=JR0gR26UpH-JCxVOaqXZCUj2MiGZSrx9Me87FncspVI,13469
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  rdworks/ionized.py,sha256=5oIjMRpkX792RIpEEE2Ir96icfFaN_h21mSihhfQPAw,6713
@@ -66,8 +66,8 @@ rdworks/predefined/misc/reactive-part-3.xml,sha256=LgWHSEbRTVmgBoIO45xbTo1xQJs0X
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  rdworks/predefined/misc/reactive.xml,sha256=syedoQ6VYUfRLnxy99ObuDniJ_a_WhrWAJbTKFfJ6VY,11248
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  rdworks/xtb/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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  rdworks/xtb/wrapper.py,sha256=I0nW89vlJZ5Za5pCjIpjsEOFbTm7HpeNGiPgssheWn8,11350
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- rdworks-0.42.1.dist-info/licenses/LICENSE,sha256=UOkJSBqYyQUvtCp7a-vdCANeEcLE2dnTie_eB1By5SY,1074
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- rdworks-0.42.1.dist-info/METADATA,sha256=Fsnm3LWrztWcME2P9Ej-GreKrd5ltyt2PJOLOQ8e1AU,1967
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- rdworks-0.42.1.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
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- rdworks-0.42.1.dist-info/top_level.txt,sha256=05C98HbvBK2axUBogC_hAT_CdpOeQYGnQ6vRAgawr8s,8
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- rdworks-0.42.1.dist-info/RECORD,,
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+ rdworks-0.43.1.dist-info/licenses/LICENSE,sha256=UOkJSBqYyQUvtCp7a-vdCANeEcLE2dnTie_eB1By5SY,1074
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+ rdworks-0.43.1.dist-info/METADATA,sha256=aXyi8a25IHoAv6qyrsvgjC60UOUIjjUtua7DuECW7YU,1967
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+ rdworks-0.43.1.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
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+ rdworks-0.43.1.dist-info/top_level.txt,sha256=05C98HbvBK2axUBogC_hAT_CdpOeQYGnQ6vRAgawr8s,8
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+ rdworks-0.43.1.dist-info/RECORD,,