rdworks 0.43.2__py3-none-any.whl → 0.43.3__py3-none-any.whl

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Files changed (7) hide show
  1. rdworks/__init__.py +1 -1
  2. rdworks/conf.py +6 -2
  3. {rdworks-0.43.2.dist-info → rdworks-0.43.3.dist-info}/METADATA +1 -1
  4. {rdworks-0.43.2.dist-info → rdworks-0.43.3.dist-info}/RECORD +7 -7
  5. {rdworks-0.43.2.dist-info → rdworks-0.43.3.dist-info}/WHEEL +0 -0
  6. {rdworks-0.43.2.dist-info → rdworks-0.43.3.dist-info}/licenses/LICENSE +0 -0
  7. {rdworks-0.43.2.dist-info → rdworks-0.43.3.dist-info}/top_level.txt +0 -0
rdworks/__init__.py CHANGED
@@ -1,4 +1,4 @@
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- __version__ = '0.43.2'
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+ __version__ = '0.43.3'
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  from rdworks.conf import Conf
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  from rdworks.mol import Mol
rdworks/conf.py CHANGED
@@ -217,8 +217,12 @@ class Conf:
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  # wbo = Wiberg_bond_orders,
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  # geometry = rdmol_opt,
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  # )
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- self.rdmol = result.geometry
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- PE_final = result.PE
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+ try:
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+ self.rdmol = result.geometry
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+ PE_final = result.PE
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+ retcode = 0
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+ except:
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+ retcode = 1
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  elif calculator.lower() == 'MMFF94'.lower() or calculator.lower() == 'MMFF'.lower():
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  retcode = Chem.rdForceFieldHelpers.MMFFOptimizeMolecule(self.rdmol,
{rdworks-0.43.2.dist-info → rdworks-0.43.3.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: 0.43.2
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+ Version: 0.43.3
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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-0.43.2.dist-info → rdworks-0.43.3.dist-info}/RECORD RENAMED
@@ -1,5 +1,5 @@
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- rdworks/__init__.py,sha256=z6yakgdvhLoutvXlBi4L3ObiiE4b0dlBzT1FdHCnzAY,1368
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- rdworks/conf.py,sha256=XovvJCSdftT726yRlNeoYZ_XmVDMqC_Eiw1n45XPQEA,32001
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+ rdworks/__init__.py,sha256=0vesrJlo_AqSgeVT7zQFhvL7caqZ6YIsv7gUB1O9nAU,1368
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+ rdworks/conf.py,sha256=CvG_X2dYUt02HKei9JqA9K_ZttzJXqXEozD1cLAAkfs,32122
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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-0.43.2.dist-info/licenses/LICENSE,sha256=UOkJSBqYyQUvtCp7a-vdCANeEcLE2dnTie_eB1By5SY,1074
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- rdworks-0.43.2.dist-info/METADATA,sha256=UZvbhbwzICurxpEDN2dWM_S0euysKTZGZpiP4MdZy6o,1967
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- rdworks-0.43.2.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
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- rdworks-0.43.2.dist-info/top_level.txt,sha256=05C98HbvBK2axUBogC_hAT_CdpOeQYGnQ6vRAgawr8s,8
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- rdworks-0.43.2.dist-info/RECORD,,
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+ rdworks-0.43.3.dist-info/licenses/LICENSE,sha256=UOkJSBqYyQUvtCp7a-vdCANeEcLE2dnTie_eB1By5SY,1074
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+ rdworks-0.43.3.dist-info/METADATA,sha256=03DcKDuVgWC7eW7MZShOW9zKfQBBqGqrHYFxvsucNgE,1967
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+ rdworks-0.43.3.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
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+ rdworks-0.43.3.dist-info/top_level.txt,sha256=05C98HbvBK2axUBogC_hAT_CdpOeQYGnQ6vRAgawr8s,8
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+ rdworks-0.43.3.dist-info/RECORD,,