rowan-python 3.0.8__tar.gz → 3.0.10__tar.gz

{rowan_python-3.0.8 → rowan_python-3.0.10}/.github/workflows/test.yml

@@ -24,7 +24,7 @@ jobs:
 
       - uses: prefix-dev/setup-pixi@v0.9.3
         with:
-          pixi-version: v0.63.0
+          pixi-version: v0.69.0
           cache: true
           environments: dev
 

{rowan_python-3.0.8 → rowan_python-3.0.10}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: rowan-python
-Version: 3.0.8
+Version: 3.0.10
 Summary: Rowan Python Library
 Project-URL: Homepage, https://github.com/rowansci/rowan-client
 Project-URL: Bug Tracker, https://github.com/rowansci/rowan-client/issues
@@ -11,7 +11,7 @@ Requires-Dist: httpx
 Requires-Dist: nest-asyncio
 Requires-Dist: rdkit
 Requires-Dist: setuptools
-Requires-Dist: stjames<=0.0.182
+Requires-Dist: stjames>=0.0.183
 Description-Content-Type: text/markdown
 
 # Rowan Python Library

{rowan_python-3.0.8 → rowan_python-3.0.10}/examples/data/tyk2_ligands.sdf

@@ -77,22 +77,22 @@ jmc_23
  22 35  1  6
  22 36  1  0
 M  END
->  <r_exp_dg>  (1) 
+>  <r_exp_dg>  (1)
 -11.7
 
->  <experimental dG reference units>  (1) 
+>  <experimental dG reference units>  (1)
 kcal/mol
 
->  <experimental dG reference field>  (1) 
+>  <experimental dG reference field>  (1)
 r_exp_dg
 
->  <kJ/mol experimental dG>  (1) 
+>  <kJ/mol experimental dG>  (1)
 -48.952799999999996
 
->  <kcal/mol experimental dG>  (1) 
+>  <kcal/mol experimental dG>  (1)
 -11.7
 
->  <AmberAM1BCCCache>  (1) 
+>  <AmberAM1BCCCache>  (1)
 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
 
 $$$$
@@ -181,22 +181,22 @@ ejm_47
  33 38  1  0
  33 39  1  0
 M  END
->  <r_exp_dg>  (2) 
+>  <r_exp_dg>  (2)
 -9.7
 
->  <experimental dG reference units>  (2) 
+>  <experimental dG reference units>  (2)
 kcal/mol
 
->  <experimental dG reference field>  (2) 
+>  <experimental dG reference field>  (2)
 r_exp_dg
 
->  <kJ/mol experimental dG>  (2) 
+>  <kJ/mol experimental dG>  (2)
 -40.5848
 
->  <kcal/mol experimental dG>  (2) 
+>  <kcal/mol experimental dG>  (2)
 -9.7
 
->  <AmberAM1BCCCache>  (2) 
+>  <AmberAM1BCCCache>  (2)
 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
 
 $$$$
@@ -285,22 +285,22 @@ ejm_49
  33 38  1  0
  34 39  1  0
 M  END
->  <r_exp_dg>  (3) 
+>  <r_exp_dg>  (3)
 -7.75
 
->  <experimental dG reference units>  (3) 
+>  <experimental dG reference units>  (3)
 kcal/mol
 
->  <experimental dG reference field>  (3) 
+>  <experimental dG reference field>  (3)
 r_exp_dg
 
->  <kJ/mol experimental dG>  (3) 
+>  <kJ/mol experimental dG>  (3)
 -32.426
 
->  <kcal/mol experimental dG>  (3) 
+>  <kcal/mol experimental dG>  (3)
 -7.75
 
->  <AmberAM1BCCCache>  (3) 
+>  <AmberAM1BCCCache>  (3)
 gASVQAMAAAAAAABdlCiMFm51bXB5Ll9jb3JlLm11bHRpYXJyYXmUjAZzY2FsYXKUk5SMBW51bXB5lIwFZHR5cGWUk5SMAmY4lImIh5RSlChLA4wBPJROTk5K/////0r/////SwB0lGJDCDWfKqcJRPu/lIaUUpRoA2gJQwgBhIOvpmXjP5SGlFKUaANoCUMIvFErKLs6+L+UhpRSlGgDaAlDCPp5/+zf0vg/lIaUUpRoA2gJQwhkl26Ojk4gQJSGlFKUaANoCUMIuna6CsBoDMCUhpRSlGgDaAlDCFvT5UPL8RRAlIaUUpRoA2gJQwgBhIOvpmXjP5SGlFKUaANoCUMIauttRKIZ8r+UhpRSlGgDaAlDCLxRKyi7Ovi/lIaUUpRoA2gJQwgG+X03dZXmv5SGlFKUaANoCUMIW05ILwmzGcCUhpRSlGgDaAlDCB2ueRte4RXAlIaUUpRoA2gJQwh54hYzvhkgwJSGlFKUaANoCUMI30cvLg2CGkCUhpRSlGgDaAlDCBP/ianxmxDAlIaUUpRoA2gJQwjV5J8bVtgawJSGlFKUaANoCUMI8JoR0FgqIECUhpRSlGgDaAlDCP9YMfRnRhnAlIaUUpRoA2gJQwgG+X03dZXmv5SGlFKUaANoCUMI6GVXElO1/T+UhpRSlGgDaAlDCKp2WC07QgFAlIaUUpRoA2gJQwiuZ11/2rnWP5SGlFKUaANoCUMIGY45+vEa/D+UhpRSlGgDaAlDCOhlVxJTtf0/lIaUUpRoA2gJQwgfKJz9CJoOQJSGlFKUaANoCUMI2MZpFJbX+T+UhpRSlGgDaAlDCNksIFXBaQ5AlIaUUpRoA2gJQwissj0q/lz0v5SGlFKUaANoCUMILieHFEDt+b+UhpRSlGgDaAlDCFT+faKDWPG/lIaUUpRoA2gJQwiQh5bxbzX8v5SGlFKUaANoCUMIVP59ooNY8b+UhpRSlGgDaAlDCC4nhxRA7fm/lIaUUpRoA2gJQwiTy+1rTqf5P5SGlFKUaANoCUMIHsLlvN0H+j+UhpRSlGgDaAlDCOuZA9U+ovs/lIaUUpRoA2gJQwjrmQPVPqL7P5SGlFKUaANoCUMIHsLlvN0H+j+UhpRSlGUu
 
 $$$$
@@ -374,22 +374,22 @@ ejm_31
  20 31  1  0
  20 32  1  0
 M  END
->  <r_exp_dg>  (4) 
+>  <r_exp_dg>  (4)
 -9.54
 
->  <experimental dG reference units>  (4) 
+>  <experimental dG reference units>  (4)
 kcal/mol
 
->  <experimental dG reference field>  (4) 
+>  <experimental dG reference field>  (4)
 r_exp_dg
 
->  <kJ/mol experimental dG>  (4) 
+>  <kJ/mol experimental dG>  (4)
 -39.91536
 
->  <kcal/mol experimental dG>  (4) 
+>  <kcal/mol experimental dG>  (4)
 -9.54
 
->  <AmberAM1BCCCache>  (4) 
+>  <AmberAM1BCCCache>  (4)
 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
 
 $$$$
@@ -478,22 +478,22 @@ ejm_45
  35 38  1  0
  35 39  1  0
 M  END
->  <r_exp_dg>  (5) 
+>  <r_exp_dg>  (5)
 -9.56
 
->  <experimental dG reference units>  (5) 
+>  <experimental dG reference units>  (5)
 kcal/mol
 
->  <experimental dG reference field>  (5) 
+>  <experimental dG reference field>  (5)
 r_exp_dg
 
->  <kJ/mol experimental dG>  (5) 
+>  <kJ/mol experimental dG>  (5)
 -39.99904
 
->  <kcal/mol experimental dG>  (5) 
+>  <kcal/mol experimental dG>  (5)
 -9.56
 
->  <AmberAM1BCCCache>  (5) 
+>  <AmberAM1BCCCache>  (5)
 gASVQAMAAAAAAABdlCiMFm51bXB5Ll9jb3JlLm11bHRpYXJyYXmUjAZzY2FsYXKUk5SMBW51bXB5lIwFZHR5cGWUk5SMAmY4lImIh5RSlChLA4wBPJROTk5K/////0r/////SwB0lGJDCPCjrv7BE/u/lIaUUpRoA2gJQwiMensANsbjP5SGlFKUaANoCUMIYE9p/N5S+L+UhpRSlGgDaAlDCOKMD0vBEfg/lIaUUpRoA2gJQwhkl26Ojk4gQJSGlFKUaANoCUMI/3E2sweZDMCUhpRSlGgDaAlDCFvT5UPL8RRAlIaUUpRoA2gJQwiMensANsbjP5SGlFKUaANoCUMIauttRKIZ8r+UhpRSlGgDaAlDCGBPafzeUvi/lIaUUpRoA2gJQwgH+X03dZXmv5SGlFKUaANoCUMIckjjwWLvGcCUhpRSlGgDaAlDCNey/XIWsRXAlIaUUpRoA2gJQwiNwlvkoV8hwJSGlFKUaANoCUMIPVecSiTlGUCUhpRSlGgDaAlDCHBHkp+MSw7AlIaUUpRoA2gJQwjW/vX8y84ZwJSGlFKUaANoCUMI6+Fy9WaYH0CUhpRSlGgDaAlDCBESddOaGhzAlIaUUpRoA2gJQwicuOsw5zX4v5SGlFKUaANoCUMIB/l9N3WV5r+UhpRSlGgDaAlDCERoGT4vnf0/lIaUUpRoA2gJQwgHeRpZFyoBQJSGlFKUaANoCUMIP8atVUH00j+UhpRSlGgDaAlDCNKSvVGq6vs/lIaUUpRoA2gJQwhEaBk+L539P5SGlFKUaANoCUMI7xkQ998qD0CUhpRSlGgDaAlDCB6AYNyr4QBAlIaUUpRoA2gJQwhjCcLE2tMPQJSGlFKUaANoCUMIyAOUTyKj7j+UhpRSlGgDaAlDCMgDlE8io+4/lIaUUpRoA2gJQwg+0N+QgUzxP5SGlFKUaANoCUMIhUb2pAa4+r+UhpRSlGgDaAlDCISxpa1Sfvi/lIaUUpRoA2gJQwiEsaWtUn74v5SGlFKUaANoCUMIbzV+5jGo7D+UhpRSlGgDaAlDCG81fuYxqOw/lIaUUpRoA2gJQwhvNX7mMajsP5SGlFKUaANoCUMIbzV+5jGo7D+UhpRSlGUu
 
 $$$$
@@ -585,22 +585,22 @@ ejm_44
  38 40  1  0
  38 41  1  0
 M  END
->  <r_exp_dg>  (6) 
+>  <r_exp_dg>  (6)
 -7.42
 
->  <experimental dG reference units>  (6) 
+>  <experimental dG reference units>  (6)
 kcal/mol
 
->  <experimental dG reference field>  (6) 
+>  <experimental dG reference field>  (6)
 r_exp_dg
 
->  <kJ/mol experimental dG>  (6) 
+>  <kJ/mol experimental dG>  (6)
 -31.04528
 
->  <kcal/mol experimental dG>  (6) 
+>  <kcal/mol experimental dG>  (6)
 -7.42
 
->  <AmberAM1BCCCache>  (6) 
+>  <AmberAM1BCCCache>  (6)
 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
 
 $$$$
@@ -686,22 +686,22 @@ ejm_43
  35 37  1  0
  35 38  1  0
 M  END
->  <r_exp_dg>  (7) 
+>  <r_exp_dg>  (7)
 -8.26
 
->  <experimental dG reference units>  (7) 
+>  <experimental dG reference units>  (7)
 kcal/mol
 
->  <experimental dG reference field>  (7) 
+>  <experimental dG reference field>  (7)
 r_exp_dg
 
->  <kJ/mol experimental dG>  (7) 
+>  <kJ/mol experimental dG>  (7)
 -34.55984
 
->  <kcal/mol experimental dG>  (7) 
+>  <kcal/mol experimental dG>  (7)
 -8.26
 
->  <AmberAM1BCCCache>  (7) 
+>  <AmberAM1BCCCache>  (7)
 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
 
 $$$$
@@ -777,22 +777,22 @@ ejm_50
  20 32  1  0
  32 33  1  0
 M  END
->  <r_exp_dg>  (8) 
+>  <r_exp_dg>  (8)
 -8.98
 
->  <experimental dG reference units>  (8) 
+>  <experimental dG reference units>  (8)
 kcal/mol
 
->  <experimental dG reference field>  (8) 
+>  <experimental dG reference field>  (8)
 r_exp_dg
 
->  <kJ/mol experimental dG>  (8) 
+>  <kJ/mol experimental dG>  (8)
 -37.572320000000005
 
->  <kcal/mol experimental dG>  (8) 
+>  <kcal/mol experimental dG>  (8)
 -8.98
 
->  <AmberAM1BCCCache>  (8) 
+>  <AmberAM1BCCCache>  (8)
 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
 
 $$$$
@@ -872,22 +872,22 @@ ejm_42
  32 34  1  0
  32 35  1  0
 M  END
->  <r_exp_dg>  (9) 
+>  <r_exp_dg>  (9)
 -9.78
 
->  <experimental dG reference units>  (9) 
+>  <experimental dG reference units>  (9)
 kcal/mol
 
->  <experimental dG reference field>  (9) 
+>  <experimental dG reference field>  (9)
 r_exp_dg
 
->  <kJ/mol experimental dG>  (9) 
+>  <kJ/mol experimental dG>  (9)
 -40.91952
 
->  <kcal/mol experimental dG>  (9) 
+>  <kcal/mol experimental dG>  (9)
 -9.78
 
->  <AmberAM1BCCCache>  (9) 
+>  <AmberAM1BCCCache>  (9)
 gASV9AIAAAAAAABdlCiMFm51bXB5Ll9jb3JlLm11bHRpYXJyYXmUjAZzY2FsYXKUk5SMBW51bXB5lIwFZHR5cGWUk5SMAmY4lImIh5RSlChLA4wBPJROTk5K/////0r/////SwB0lGJDCLv/0zZGRfu/lIaUUpRoA2gJQwj1wjCQLWPjP5SGlFKUaANoCUMI5a8SjBtU+L+UhpRSlGgDaAlDCHMZVl2j0fg/lIaUUpRoA2gJQwhTa3n8Zk4gQJSGlFKUaANoCUMI/SaPUl5pDMCUhpRSlGgDaAlDCDp7+x988RRAlIaUUpRoA2gJQwj1wjCQLWPjP5SGlFKUaANoCUMI8EsX1N4a8r+UhpRSlGgDaAlDCOWvEowbVPi/lIaUUpRoA2gJQwgTutBW7pfmv5SGlFKUaANoCUMIfqYyU1izGcCUhpRSlGgDaAlDCD4GZD+t4RXAlIaUUpRoA2gJQwiKDgzF5RkgwJSGlFKUaANoCUMIju5j9M+NGkCUhpRSlGgDaAlDCDRXdM1AnBDAlIaUUpRoA2gJQwixNGOmIi0bwJSGlFKUaANoCUMIJoxK/fN/H0CUhpRSlGgDaAlDCJWteNbsahnAlIaUUpRoA2gJQwgxnizdah79v5SGlFKUaANoCUMIE7rQVu6X5r+UhpRSlGgDaAlDCGIFroIWtP0/lIaUUpRoA2gJQwhnxoPlnEEBQJSGlFKUaANoCUMIleW3QOi01j+UhpRSlGgDaAlDCJMtkGq1Gfw/lIaUUpRoA2gJQwhiBa6CFrT9P5SGlFKUaANoCUMI23fHtWqZDkCUhpRSlGgDaAlDCAxrRNwRpvk/lIaUUpRoA2gJQwhoiBXob/ANQJSGlFKUaANoCUMImwRmNC/l5j+UhpRSlGgDaAlDCJsEZjQv5eY/lIaUUpRoA2gJQwjkCneHdZ3wv5SGlFKUaANoCUMILcgUoA8e4j+UhpRSlGgDaAlDCC3IFKAPHuI/lIaUUpRoA2gJQwgtyBSgDx7iP5SGlFKUZS4=
 
 $$$$
@@ -963,22 +963,22 @@ ejm_55
  30 32  1  0
  30 33  1  0
 M  END
->  <r_exp_dg>  (10) 
+>  <r_exp_dg>  (10)
 -9.21
 
->  <experimental dG reference units>  (10) 
+>  <experimental dG reference units>  (10)
 kcal/mol
 
->  <experimental dG reference field>  (10) 
+>  <experimental dG reference field>  (10)
 r_exp_dg
 
->  <kJ/mol experimental dG>  (10) 
+>  <kJ/mol experimental dG>  (10)
 -38.53464
 
->  <kcal/mol experimental dG>  (10) 
+>  <kcal/mol experimental dG>  (10)
 -9.21
 
->  <AmberAM1BCCCache>  (10) 
+>  <AmberAM1BCCCache>  (10)
 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
 
 $$$$
@@ -1073,22 +1073,22 @@ ejm_48
  34 41  1  0
  34 42  1  0
 M  END
->  <r_exp_dg>  (11) 
+>  <r_exp_dg>  (11)
 -9
 
->  <experimental dG reference units>  (11) 
+>  <experimental dG reference units>  (11)
 kcal/mol
 
->  <experimental dG reference field>  (11) 
+>  <experimental dG reference field>  (11)
 r_exp_dg
 
->  <kJ/mol experimental dG>  (11) 
+>  <kJ/mol experimental dG>  (11)
 -37.656
 
->  <kcal/mol experimental dG>  (11) 
+>  <kcal/mol experimental dG>  (11)
 -9.0
 
->  <AmberAM1BCCCache>  (11) 
+>  <AmberAM1BCCCache>  (11)
 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
 
 $$$$
@@ -1172,22 +1172,22 @@ ejm_54
  34 36  1  0
  34 37  1  0
 M  END
->  <r_exp_dg>  (12) 
+>  <r_exp_dg>  (12)
 -10.53
 
->  <experimental dG reference units>  (12) 
+>  <experimental dG reference units>  (12)
 kcal/mol
 
->  <experimental dG reference field>  (12) 
+>  <experimental dG reference field>  (12)
 r_exp_dg
 
->  <kJ/mol experimental dG>  (12) 
+>  <kJ/mol experimental dG>  (12)
 -44.05752
 
->  <kcal/mol experimental dG>  (12) 
+>  <kcal/mol experimental dG>  (12)
 -10.53
 
->  <AmberAM1BCCCache>  (12) 
+>  <AmberAM1BCCCache>  (12)
 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
 
 $$$$
@@ -1276,22 +1276,22 @@ jmc_28
  36 38  1  0
  36 39  1  0
 M  END
->  <r_exp_dg>  (13) 
+>  <r_exp_dg>  (13)
 -10.98
 
->  <experimental dG reference units>  (13) 
+>  <experimental dG reference units>  (13)
 kcal/mol
 
->  <experimental dG reference field>  (13) 
+>  <experimental dG reference field>  (13)
 r_exp_dg
 
->  <kJ/mol experimental dG>  (13) 
+>  <kJ/mol experimental dG>  (13)
 -45.94032000000001
 
->  <kcal/mol experimental dG>  (13) 
+>  <kcal/mol experimental dG>  (13)
 -10.98
 
->  <AmberAM1BCCCache>  (13) 
+>  <AmberAM1BCCCache>  (13)
 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
 
 $$$$
@@ -1374,22 +1374,22 @@ jmc_27
  22 35  1  6
  22 36  1  0
 M  END
->  <r_exp_dg>  (14) 
+>  <r_exp_dg>  (14)
 -11.28
 
->  <experimental dG reference units>  (14) 
+>  <experimental dG reference units>  (14)
 kcal/mol
 
->  <experimental dG reference field>  (14) 
+>  <experimental dG reference field>  (14)
 r_exp_dg
 
->  <kJ/mol experimental dG>  (14) 
+>  <kJ/mol experimental dG>  (14)
 -47.19552
 
->  <kcal/mol experimental dG>  (14) 
+>  <kcal/mol experimental dG>  (14)
 -11.28
 
->  <AmberAM1BCCCache>  (14) 
+>  <AmberAM1BCCCache>  (14)
 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
 
 $$$$
@@ -1474,22 +1474,22 @@ jmc_30
  22 37  1  6
  35 36  3  0
 M  END
->  <r_exp_dg>  (15) 
+>  <r_exp_dg>  (15)
 -10.94
 
->  <experimental dG reference units>  (15) 
+>  <experimental dG reference units>  (15)
 kcal/mol
 
->  <experimental dG reference field>  (15) 
+>  <experimental dG reference field>  (15)
 r_exp_dg
 
->  <kJ/mol experimental dG>  (15) 
+>  <kJ/mol experimental dG>  (15)
 -45.77296
 
->  <kcal/mol experimental dG>  (15) 
+>  <kcal/mol experimental dG>  (15)
 -10.94
 
->  <AmberAM1BCCCache>  (15) 
+>  <AmberAM1BCCCache>  (15)
 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
 
 $$$$
@@ -1572,22 +1572,22 @@ ejm_46
  22 35  1  0
  22 36  1  0
 M  END
->  <r_exp_dg>  (16) 
+>  <r_exp_dg>  (16)
 -11.31
 
->  <experimental dG reference units>  (16) 
+>  <experimental dG reference units>  (16)
 kcal/mol
 
->  <experimental dG reference field>  (16) 
+>  <experimental dG reference field>  (16)
 r_exp_dg
 
->  <kJ/mol experimental dG>  (16) 
+>  <kJ/mol experimental dG>  (16)
 -47.32104
 
->  <kcal/mol experimental dG>  (16) 
+>  <kcal/mol experimental dG>  (16)
 -11.31
 
->  <AmberAM1BCCCache>  (16) 
+>  <AmberAM1BCCCache>  (16)
 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
 
 $$$$