stjames 0.0.89__py3-none-any.whl → 0.0.90__py3-none-any.whl

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Files changed (6) hide show
  1. stjames/workflows/ion_mobility.py +6 -0
  2. {stjames-0.0.89.dist-info → stjames-0.0.90.dist-info}/METADATA +1 -1
  3. {stjames-0.0.89.dist-info → stjames-0.0.90.dist-info}/RECORD +6 -6
  4. {stjames-0.0.89.dist-info → stjames-0.0.90.dist-info}/WHEEL +0 -0
  5. {stjames-0.0.89.dist-info → stjames-0.0.90.dist-info}/licenses/LICENSE +0 -0
  6. {stjames-0.0.89.dist-info → stjames-0.0.90.dist-info}/top_level.txt +0 -0
stjames/workflows/ion_mobility.py CHANGED
@@ -13,10 +13,13 @@ class IonMobilityWorkflow(MoleculeWorkflow):
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  :param mode: Mode for workflow (currently unused)
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  New:
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+ :param protonate: automatically protonate the molecule
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+ :param temperature: the temperature, in Kelvin
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  :param do_csearch: whether to perform a conformational search
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  :param do_optimization: whether to perform an optimization
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  Results:
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+ :param conformers: the UUIDs of the conformers
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  :param conformer_ccs: the collision cross section (Å**2) per conformer
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  :param conformer_ccs_stdev: the uncertainty in the same
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  :param conformer_weights: the Boltzmann weights at RT
@@ -24,8 +27,11 @@ class IonMobilityWorkflow(MoleculeWorkflow):
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  :param average_ccs_stdev: the uncertainty in the same
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  """
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+ protonate: bool = False
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+ temperature: float = 300
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  do_csearch: bool = True
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  do_optimization: bool = True
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+
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  conformers: list[UUID] = []
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  conformer_ccs: list[float] = []
{stjames-0.0.89.dist-info → stjames-0.0.90.dist-info}/METADATA RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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  Name: stjames
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- Version: 0.0.89
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+ Version: 0.0.90
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  Summary: standardized JSON atom/molecule encoding scheme
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  Author-email: Corin Wagen <corin@rowansci.com>
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  Project-URL: Homepage, https://github.com/rowansci/stjames
{stjames-0.0.89.dist-info → stjames-0.0.90.dist-info}/RECORD RENAMED
@@ -48,7 +48,7 @@ stjames/workflows/docking.py,sha256=GCW_-JeEZcMXKZ9EQFOxWUYRo0jsbzwIv10aSz8KuaQ,
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  stjames/workflows/electronic_properties.py,sha256=GT3-NC7w-dbcOJ-3AzJ7LgzH6frTbiH2Iyb9BCa-SvY,4112
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  stjames/workflows/fukui.py,sha256=T6TDg-lcE-sfTDVpa3KFBenLe7PGUO2QrQ2jNuw_iiU,1756
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  stjames/workflows/hydrogen_bond_basicity.py,sha256=q9eXty68ZyCmrB6G_8bfeOT8Ui_IQquRPu6z-3rNreQ,1589
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- stjames/workflows/ion_mobility.py,sha256=e6XSidrud5qSkrAcjzOzgHaf-G09JoP09V76myjdyjc,1097
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+ stjames/workflows/ion_mobility.py,sha256=HbO_222pjiG4YeJ70kYtQJvXQJieDSMAU5y26vIx1vI,1316
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  stjames/workflows/irc.py,sha256=ZP7icylW8rgo_Uh7h3bmyumn0ru1IyF-61nP5Jnmq3M,3402
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  stjames/workflows/macropka.py,sha256=KRIyk4gsSYL3eqyzCDndStGLwjWSo60cgCAzvAoD1Nk,3754
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  stjames/workflows/molecular_dynamics.py,sha256=kxugE73Ntzpj-xpJSoQ1EwGzXXdvi_NTyeP4913EVwE,3173
@@ -62,8 +62,8 @@ stjames/workflows/solubility.py,sha256=kGfVyPPGDLRpf2j6dSY7woCkfsoXSbUzdSImA4mcM
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  stjames/workflows/spin_states.py,sha256=0degmE-frovgoXweshZyjfjqL7nkbaFoO9YoJhvQnaI,4748
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  stjames/workflows/tautomer.py,sha256=7eYKziGPg8Km6lfowTzSkgJfJ4SHUPrAmnTf8Bi-SB0,1164
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  stjames/workflows/workflow.py,sha256=OE05pt2ZOd8TzTOlBngXCVg9wv_553ZR60VNRPlq0f8,1953
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- stjames-0.0.89.dist-info/licenses/LICENSE,sha256=i7ehYBS-6gGmbTcgU4mgk28pyOx2kScJ0kcx8n7bWLM,1084
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- stjames-0.0.89.dist-info/METADATA,sha256=qK-0cUePnvLM9_nDO4QkwixCJz7WfJhX4pC9iYe2dd8,1724
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- stjames-0.0.89.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
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- stjames-0.0.89.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
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- stjames-0.0.89.dist-info/RECORD,,
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+ stjames-0.0.90.dist-info/licenses/LICENSE,sha256=i7ehYBS-6gGmbTcgU4mgk28pyOx2kScJ0kcx8n7bWLM,1084
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+ stjames-0.0.90.dist-info/METADATA,sha256=IbwiPJaGd1rkTp0eSNDf5yTAHqnJ21wTIgI18ObeaHA,1724
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+ stjames-0.0.90.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
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+ stjames-0.0.90.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
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+ stjames-0.0.90.dist-info/RECORD,,