rowan-python 3.1.8__py3-none-any.whl → 3.1.10__py3-none-any.whl

rowan/__init__.py

@@ -3,6 +3,7 @@ from . import constants
 from stjames import (
     Atom,
     BandStructure,
+    Binder,
     BindingPoseContact,
     HydrationBridgeResidue,
     HydrationSite,
@@ -24,6 +25,7 @@ from stjames import (
     Mode,
     MSAFormat,
     MultiStageOptSettings,
+    NMR_SUPPORTED_SOLVENTS,
     OpenConfSettings,
     OptimizationSettings,
     PBCDFTSettings,

rowan/protein.py

@@ -4,7 +4,8 @@ from datetime import datetime
 from pathlib import Path
 from typing import Any, Self
 
-from pydantic import BaseModel
+from pydantic import BaseModel, PrivateAttr
+from stjames.pdb import PDB, pdb_object_to_pdb_filestring
 
 from .project import Project
 from .utils import api_client
@@ -37,6 +38,8 @@ class Protein(BaseModel):
     public: bool | None = None
     pocket: list[list[float]] | None = None
 
+    _workflow_uuid: str | None = PrivateAttr(default=None)
+
     def __repr__(self) -> str:
         return f"<Protein name='{self.name}' created_at='{self.created_at}' uuid='{self.uuid}'>"
 
@@ -119,18 +122,24 @@ class Protein(BaseModel):
             response.raise_for_status()
             return Protein(**response.json())
 
-    def refresh(self, in_place: bool = True) -> Self:
+    def refresh(self, in_place: bool = True, workflow_uuid: str | None = None) -> Self:
         """
         Loads protein data
 
+        :param workflow_uuid: UUID of a workflow referencing this protein, for proteins reachable
+            only through a workflow you can read. Not needed for proteins from a workflow result.
         :returns: protein with loaded data
         """
+        workflow_uuid = workflow_uuid or self._workflow_uuid
+        params = {"workflow_uuid": workflow_uuid} if workflow_uuid else None
         with api_client() as client:
-            response = client.get(f"/protein/{self.uuid}")
+            response = client.get(f"/protein/{self.uuid}", params=params)
             response.raise_for_status()
             protein_data = response.json()
             if not in_place:
-                return self.__class__.model_validate(protein_data)
+                refreshed = self.__class__.model_validate(protein_data)
+                refreshed._workflow_uuid = workflow_uuid
+                return refreshed
 
         self.name = protein_data.get("name")
         self.data = protein_data.get("data")
@@ -138,6 +147,7 @@ class Protein(BaseModel):
         self.pocket = protein_data.get("pocket")
         self.sanitized = protein_data.get("sanitized")
         self.used_in_workflow = protein_data.get("used_in_workflow")
+        self._workflow_uuid = workflow_uuid
         return self
 
     def update(
@@ -291,7 +301,7 @@ class Protein(BaseModel):
 
         raise RuntimeError(f"Protein preparation timed out after {timeout:.0f}s for {self.uuid}.")
 
-    def validate_protein_forcefield(self, exclude_residue_names: list[str] | None = None) -> None:
+    def validate_protein_forcefield(self, exclude_residues: list[str | int] | None = None) -> None:
         """
         Validate that this protein can be parameterized with the MD forcefield.
 
@@ -299,16 +309,24 @@ class Protein(BaseModel):
         recognized by OpenMM and that there are no clashing atoms. Call this
         before submitting any MD workflow to catch preparation issues early.
 
-        Ligand residues (``LIG``) are always excluded — they are parameterized
-        separately by the MD workflow from the provided SMILES.
+        Ligand residues (`LIG`) are always excluded — they are parameterized
+        separately by the MD workflow from the provided SMILES. Pass the keys of a
+        binder's `small_molecules` to exclude those as well.
+
+        A name is matched case-insensitively and excludes only the first residue
+        with that name, so further copies are still validated. Integer entries are
+        0-based indices into the protein's sorted non-polymer records, and reference
+        a record without naming it.
 
         If validation fails, try re-preparing with ``remove_invalid_hydrogens=True``:
         ``protein.prepare(remove_invalid_hydrogens=True)``
 
-        :param exclude_residue_names: Additional residue names to skip during validation.
+        :param exclude_residues: additional residue names and/or 0-based non-polymer indices to skip
         :raises requests.HTTPError: if validation fails or the API request fails.
         """
-        excluded = list({"LIG"} | {name.upper() for name in (exclude_residue_names or [])})
+        entries: list[str | int] = ["LIG"]
+        entries += [r.upper() if isinstance(r, str) else r for r in exclude_residues or []]
+        excluded = list(dict.fromkeys(entries))
         with api_client() as client:
             response = client.post(
                 f"/protein/{self.uuid}/validate_forcefield",
@@ -316,42 +334,66 @@ class Protein(BaseModel):
             )
             response.raise_for_status()
 
-    def download_pdb_file(self, path: Path | str | None = None, name: str | None = None) -> None:
+    def download_pdb_file(
+        self,
+        path: Path | str | None = None,
+        name: str | None = None,
+        workflow_uuid: str | None = None,
+    ) -> None:
         """
-        Downloads the PDB file for a protein
+        Downloads the PDB file for a protein.
+
+        Builds the file locally from this protein's data, calling `refresh()` if needed, so it
+        works anywhere `refresh()` does — including proteins reachable only through a workflow.
 
         :param path: Directory to save the file to (defaults to current directory)
         :param name: Optional custom name for the file (defaults to protein name)
+        :param workflow_uuid: UUID of a workflow referencing this protein, for proteins reachable
+            only through a workflow you can read. Not needed for proteins from a workflow result.
         :raises requests.HTTPError: if the request to the API fails
         """
         path = Path(path) if path is not None else Path.cwd()
 
         path.mkdir(parents=True, exist_ok=True)
 
-        with api_client() as client:
-            response = client.get(f"/protein/{self.uuid}/get_pdb_file")
-            response.raise_for_status()
+        if self.data is None:
+            self.refresh(workflow_uuid=workflow_uuid)
+
+        pdb_object = PDB.model_validate(self.data)
+        pdb_string = pdb_object_to_pdb_filestring(
+            pdb=pdb_object,
+            header=True,
+            source=True,
+            keyword=True,
+            crystallography=True,
+            remark=False,
+        )
 
-        file_path = path / f"{name or self.name}.pdb"
-        with open(file_path, "wb") as f:
-            f.write(response.content)
+        file_path = path / f"{name or self.name or self.uuid}.pdb"
+        with open(file_path, "w") as f:
+            f.write(pdb_string)
 
 
-def retrieve_protein(uuid: str) -> Protein:
+def retrieve_protein(uuid: str, workflow_uuid: str | None = None) -> Protein:
     """
     Retrieves a protein from the API using its UUID.
 
     :param uuid: UUID of the protein to retrieve.
+    :param workflow_uuid: UUID of a workflow referencing this protein, for proteins reachable
+        only through a workflow you can read. Not needed for proteins from a workflow result.
     :returns: Protein object representing the retrieved protein.
     :raises requests.HTTPError: if the request to the API fails.
     """
+    params = {"workflow_uuid": workflow_uuid} if workflow_uuid else None
 
     with api_client() as client:
-        response = client.get(f"/protein/{uuid}")
+        response = client.get(f"/protein/{uuid}", params=params)
         response.raise_for_status()
         protein_data = response.json()
 
-    return Protein(**protein_data)
+    protein = Protein(**protein_data)
+    protein._workflow_uuid = workflow_uuid
+    return protein
 
 
 def list_proteins(

rowan/workflows/__init__.py

@@ -83,6 +83,7 @@ from .interaction_energy_decomposition import (
 )
 from .ion_mobility import IonMobilityResult, submit_ion_mobility_workflow
 from .irc import IRCResult, submit_irc_workflow
+from .logp import LogPResult, submit_logp_workflow
 from .macropka import (
     MacropKaMicrostate,
     MacropKaResult,

rowan/workflows/analogue_docking.py

@@ -160,7 +160,7 @@ class AnalogueDockingResult(WorkflowResult):
 
         cache_key = f"complex_{smiles}_{index}"
         if cache_key not in self._cache:
-            self._cache[cache_key] = retrieve_protein(uuid)
+            self._cache[cache_key] = retrieve_protein(uuid, workflow_uuid=self.workflow_uuid)
         return self._cache[cache_key]
 
     def get_complexes(self, smiles: str) -> list[Protein]:

rowan/workflows/base.py

@@ -144,10 +144,10 @@ the server (a field is missing, extra, or the wrong type). Underlying validation
 RESULT_REGISTRY: dict[str, type[WorkflowResult]] = {}
 
 
-def register_result(workflow_type: str) -> Callable[[type[WorkflowResult]], type[WorkflowResult]]:
+def register_result[R: WorkflowResult](workflow_type: str) -> Callable[[type[R]], type[R]]:
     """Decorator to register a result class for a workflow type."""
 
-    def decorator(cls: type[WorkflowResult]) -> type[WorkflowResult]:
+    def decorator(cls: type[R]) -> type[R]:
         RESULT_REGISTRY[workflow_type] = cls
         return cls
 

rowan/workflows/docking.py

@@ -133,7 +133,7 @@ class DockingResult(WorkflowResult):
 
         cache_key = f"complex_{index}"
         if cache_key not in self._cache:
-            self._cache[cache_key] = retrieve_protein(uuid)
+            self._cache[cache_key] = retrieve_protein(uuid, workflow_uuid=self.workflow_uuid)
         return self._cache[cache_key]
 
     def get_complexes(self) -> list[Protein]:

rowan/workflows/logp.py

@@ -0,0 +1,80 @@
+"""logP workflow - predict the octanol/water partition coefficient."""
+
+from typing import Literal
+
+import stjames
+
+from ..folder import Folder
+from ..utils import api_client
+from .base import SMILES, Workflow, WorkflowResult, extract_smiles, register_result
+
+
+@register_result("logp")
+class LogPResult(WorkflowResult):
+    """Result from a logP workflow."""
+
+    _stjames_class = stjames.LogPWorkflow
+
+    def __repr__(self) -> str:
+        return f"<LogPResult logp={self.logp}>"
+
+    @property
+    def logp(self) -> float | None:
+        """Predicted octanol/water partition coefficient."""
+        return self._workflow.logp
+
+
+def submit_logp_workflow(
+    initial_smiles: SMILES,
+    method: Literal["chemprop_sangster2026", "crippen", "cosmors"] = "chemprop_sangster2026",
+    name: str = "LogP Workflow",
+    folder_uuid: str | None = None,
+    folder: Folder | None = None,
+    max_credits: int | None = None,
+    webhook_url: str | None = None,
+    is_draft: bool = False,
+) -> Workflow:
+    """
+    Submits a logP workflow to the API.
+
+    :param initial_smiles: Molecule to predict logP for. Accepts a SMILES string or any
+        molecule type (RowanMolecule, stjames.Molecule, RDKit Mol, or dict). The molecule
+        must have a SMILES string associated with it, as this workflow is SMILES-based and
+        does not use 3D coordinates.
+    :param method: logP prediction method:
+        - "chemprop_sangster2026": chemprop v2 D-MPNN trained on experimental octanol/water
+          logP from the Sangster dataset.
+        - "crippen": RDKit implementation of the Wildman-Crippen atom-contribution model.
+        - "cosmors": Boltzmann-weighted COSMO-RS logP over a conformer ensemble.
+    :param name: Name of the workflow.
+    :param folder_uuid: UUID of the folder to store the workflow in.
+    :param folder: Folder object to store the workflow in.
+    :param max_credits: Maximum number of credits to use for the workflow.
+    :param webhook_url: URL that Rowan will POST to when the workflow completes.
+    :param is_draft: If True, submit the workflow as a draft without starting execution.
+    :returns: Workflow object representing the submitted workflow.
+    :raises ValueError: If the molecule has no SMILES associated with it.
+    :raises requests.HTTPError: if the request to the API fails.
+    """
+    if folder and folder_uuid:
+        raise ValueError("Provide either `folder` or `folder_uuid`, not both.")
+    if folder:
+        folder_uuid = folder.uuid
+    initial_smiles = extract_smiles(initial_smiles)
+    workflow = stjames.LogPWorkflow(initial_smiles=initial_smiles, logp_method=method)
+
+    data = {
+        "workflow_type": "logp",
+        "workflow_data": workflow.model_dump(mode="json"),
+        "initial_smiles": initial_smiles,
+        "name": name,
+        "folder_uuid": folder_uuid,
+        "max_credits": max_credits,
+        "webhook_url": webhook_url,
+        "is_draft": is_draft,
+    }
+
+    with api_client() as client:
+        response = client.post("/workflow", json=data)
+        response.raise_for_status()
+        return Workflow(**response.json())

rowan/workflows/nmr.py

@@ -1,6 +1,7 @@
 """NMR workflow - predict Nuclear Magnetic Resonance spectra."""
 
 from dataclasses import dataclass
+from typing import Any
 
 import stjames
 
@@ -98,6 +99,32 @@ class NMRResult(WorkflowResult):
         return self._workflow.symmetry_equivalent_nuclei
 
 
+def _nmr_multistage_opt_settings(solvent: SolventInput) -> stjames.MultiStageOptSettings:
+    """
+    Build NMR optimization settings, adding a solvated AIMNet2 singlepoint.
+
+    Optimization runs gas-phase (matching MagNet); the solvated singlepoint, whose solvent model
+    is looked up from stjames.NMR_SOLVENT_MODELS, reweights the conformer ensemble.
+
+    :param solvent: solvent for the prediction
+    :returns: multi-stage optimization settings
+    """
+    singlepoint_settings = stjames.Settings(
+        method=stjames.Method.AIMNET2_WB97MD3,
+        tasks=[stjames.Task.ENERGY],
+        solvent_settings=stjames.SolventSettings(
+            solvent=solvent, model=stjames.NMR_SOLVENT_MODELS[stjames.Solvent(solvent)]
+        ),
+    )
+
+    return stjames.MultiStageOptSettings(
+        optimization_settings=[
+            stjames.Settings(method=stjames.Method.AIMNET2_WB97MD3, tasks=[stjames.Task.OPTIMIZE])
+        ],
+        singlepoint_settings=singlepoint_settings,
+    )
+
+
 def submit_nmr_workflow(
     initial_molecule: StructureInput,
     solvent: SolventInput = "chloroform",
@@ -114,7 +141,10 @@ def submit_nmr_workflow(
     Submits a Nuclear Magnetic Resonance (NMR) prediction workflow to the API.
 
     :param initial_molecule: Molecule to predict NMR spectra for.
-    :param solvent: Solvent for NMR calculation (default: chloroform).
+    :param solvent: Solvent for NMR calculation (default: chloroform). Must be an NMR-supported
+        solvent (see rowan.NMR_SUPPORTED_SOLVENTS); others raise ValueError. A solvated AIMNet2
+        singlepoint reweights the conformer ensemble, using CPCM-X where supported and
+        otherwise ALPB.
     :param do_csearch: Whether to perform a conformational search. Requires do_optimization.
     :param do_optimization: Whether to optimize conformer geometries.
     :param name: Name of the workflow.
@@ -127,6 +157,12 @@ def submit_nmr_workflow(
     :raises requests.HTTPError: if the request to the API fails.
     """
     require_coordinates(initial_molecule)
+    if stjames.Solvent(solvent) not in stjames.NMR_SUPPORTED_SOLVENTS:
+        supported = ", ".join(sorted(s.value for s in stjames.NMR_SUPPORTED_SOLVENTS))
+        raise ValueError(
+            f"{stjames.Solvent(solvent).value!r} is not an NMR-supported solvent. "
+            f"NMR-supported solvents: {supported}."
+        )
     if do_csearch and not do_optimization:
         raise ValueError(
             "`do_optimization` must be True when `do_csearch` is True; the conformers from "
@@ -138,13 +174,15 @@ def submit_nmr_workflow(
         folder_uuid = folder.uuid
     mol_dict = molecule_to_dict(initial_molecule)
 
-    workflow_data = {"initial_molecule": mol_dict, "solvent": solvent}
+    workflow_data: dict[str, Any] = {"initial_molecule": mol_dict, "solvent": solvent}
 
     if not do_csearch:
         workflow_data["conf_gen_settings"] = None
 
     if not do_optimization:
         workflow_data["multistage_opt_settings"] = None
+    else:
+        workflow_data["multistage_opt_settings"] = _nmr_multistage_opt_settings(solvent)
 
     workflow = stjames.NMRSpectroscopyWorkflow.model_validate(workflow_data)
 

rowan/workflows/pose_analysis_md.py

@@ -62,7 +62,7 @@ class PoseAnalysisMDResult(WorkflowResult):
         return [
             TrajectoryResult(
                 uuid=t.uuid,
-                ligand_rmsd=t.ligand_rmsd,
+                ligand_rmsd=t.binder_rmsd,
                 contacts=t.contacts,
                 sasa=t.sasa,
                 polar_sasa=t.polar_sasa,
@@ -104,7 +104,9 @@ class PoseAnalysisMDResult(WorkflowResult):
         if not (uuid := self.minimized_protein_uuid):
             return None
         if "minimized_protein" not in self._cache:
-            self._cache["minimized_protein"] = retrieve_protein(uuid)
+            self._cache["minimized_protein"] = retrieve_protein(
+                uuid, workflow_uuid=self.workflow_uuid
+            )
         return self._cache["minimized_protein"]
 
     @property

rowan/workflows/protein_cofolding.py

@@ -165,7 +165,9 @@ class ProteinCofoldingResult(WorkflowResult):
         if not (uuid := self.predicted_structure_uuid):
             return None
         if "predicted_structure" not in self._cache:
-            self._cache["predicted_structure"] = retrieve_protein(uuid)
+            self._cache["predicted_structure"] = retrieve_protein(
+                uuid, workflow_uuid=self.workflow_uuid
+            )
         return self._cache["predicted_structure"]
 
     def get_refined_structure(self) -> Protein | None:
@@ -178,7 +180,9 @@ class ProteinCofoldingResult(WorkflowResult):
         if not (uuid := self.predicted_refined_structure_uuid):
             return None
         if "refined_structure" not in self._cache:
-            self._cache["refined_structure"] = retrieve_protein(uuid)
+            self._cache["refined_structure"] = retrieve_protein(
+                uuid, workflow_uuid=self.workflow_uuid
+            )
         return self._cache["refined_structure"]
 
     @property

rowan/workflows/protein_md.py

@@ -4,7 +4,7 @@ from dataclasses import dataclass
 from pathlib import Path
 
 import stjames
-from stjames import GreedyClusteringSettings, KMeansClusteringSettings
+from stjames import Binder, GreedyClusteringSettings, KMeansClusteringSettings
 
 from ..folder import Folder
 from ..protein import Protein, retrieve_protein
@@ -87,7 +87,9 @@ class ProteinMDResult(WorkflowResult):
         if not (uuid := self.minimized_protein_uuid):
             return None
         if "minimized_protein" not in self._cache:
-            self._cache["minimized_protein"] = retrieve_protein(uuid)
+            self._cache["minimized_protein"] = retrieve_protein(
+                uuid, workflow_uuid=self.workflow_uuid
+            )
         return self._cache["minimized_protein"]
 
     @property
@@ -171,6 +173,10 @@ def submit_protein_md_workflow(
     ionic_strength_M: float = 0.0,
     water_buffer: float = 10.0,
     save_solvent: bool = False,
+    num_solvent_to_save: int | None = None,
+    binder: Binder | None = None,
+    protein_restraint_cutoff: float | None = None,
+    protein_restraint_constant: float = 100,
     analysis_interval_ps: float | None = None,
     clustering: KMeansClusteringSettings | GreedyClusteringSettings | None = None,
     validate_forcefield: bool = True,
@@ -198,13 +204,26 @@ def submit_protein_md_workflow(
     :param ionic_strength_M: ionic strength of the solution, in M (molar)
     :param water_buffer: amount of water to add around the protein, in A
     :param save_solvent: whether solvent should be saved
+    :param num_solvent_to_save: keep this many solvent molecules nearest the binder, or all if None;
+        only meaningful when save_solvent is True and a binder is present
+    :param binder: optional binder specification (protein chains and/or small molecules).
+        When set, per-frame MM/GBSA scores are computed against the whole binder.
+        Per-frame binder RMSD is populated only when the binder is a single component
+        (one small molecule → heavy-atom RMSD; one binder chain → backbone N/CA/C/O RMSD);
+        it is empty for multi-molecule, multi-chain, or combined chain+molecule binders.
+    :param protein_restraint_cutoff: cutoff distance from the binder past which Cα atoms are
+        harmonically restrained, in Å; None disables restraints
+    :param protein_restraint_constant: force constant for Cα backbone restraints, in kcal/mol/Ų
     :param analysis_interval_ps: Interval at which to compute per-frame SASA and polar SASA, in ps.
         None disables those analyses.
     :param clustering: How to cluster trajectory frames. None disables clustering; pass a
         KMeansClusteringSettings (num_clusters) or GreedyClusteringSettings (cutoff_angstrom).
     :param validate_forcefield: if True (default), validate the protein forcefield
         compatibility before submitting. Raises an error early if the protein cannot
-        be parameterized or has clashing residues.
+        be parameterized or has clashing residues. Binder small molecules are skipped,
+        whether given by residue name or by index, since they are parameterized from their
+        SMILES rather than the protein forcefield; cofactors, metals, and glycans outside
+        the binder are still validated.
     :param name: Name of the workflow.
     :param folder_uuid: UUID of the folder to place the workflow in.
     :param folder: Folder object to store the workflow in.
@@ -222,7 +241,10 @@ def submit_protein_md_workflow(
         protein = protein.uuid
 
     if validate_forcefield:
-        Protein(uuid=protein).validate_protein_forcefield()
+        exclude_residues = (
+            list(binder.small_molecules) if binder is not None and binder.small_molecules else None
+        )
+        Protein(uuid=protein).validate_protein_forcefield(exclude_residues=exclude_residues)
 
     workflow = stjames.ProteinMolecularDynamicsWorkflow(
         protein=protein,
@@ -238,6 +260,10 @@ def submit_protein_md_workflow(
         ionic_strength_M=ionic_strength_M,
         water_buffer=water_buffer,
         save_solvent=save_solvent,
+        num_solvent_to_save=num_solvent_to_save,
+        binder=binder,
+        protein_restraint_cutoff=protein_restraint_cutoff,
+        protein_restraint_constant=protein_restraint_constant,
         analysis_interval_ps=analysis_interval_ps,
         clustering=clustering,
     )

rowan/workflows/relative_binding_free_energy_perturbation.py

@@ -90,7 +90,9 @@ class RelativeBindingFreeEnergyPerturbationResult(WorkflowResult):
     @property
     def protein(self) -> Protein:
         """Prepared protein structure used as the simulation target."""
-        return Protein(uuid=str(self._workflow.protein))
+        protein = Protein(uuid=str(self._workflow.protein))
+        protein._workflow_uuid = self.workflow_uuid
+        return protein
 
     @property
     def settings(self) -> TMDRBFESettings:

{rowan_python-3.1.8.dist-info → rowan_python-3.1.10.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: rowan-python
-Version: 3.1.8
+Version: 3.1.10
 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>=0.0.228
+Requires-Dist: stjames<0.0.238,>=0.0.237
 Description-Content-Type: text/markdown
 
 # Rowan Python Library

{rowan_python-3.1.8.dist-info → rowan_python-3.1.10.dist-info}/RECORD

@@ -1,4 +1,4 @@
-rowan/__init__.py,sha256=J1u---gqVAI_LMJatslW1LiYKAhQVGjyUrR7FH1B5as,1748
+rowan/__init__.py,sha256=MhgIDJjrk8M_O9NtBL9I2_e5iTHCcc7Ju3XbBi2wtUA,1788
 rowan/api_keys.py,sha256=TvG5l5MmQ3Qt8Z3Y7jCA_lcrwEHuI7xHy-KLbIdQ8_A,4793
 rowan/calculation.py,sha256=nuUtLTtn9D-FCM9TJl3h5euBgIYqa5fr5r_PSNBS7Xo,3809
 rowan/config.py,sha256=TejQKSxnzNKKTNL9-2bCLq6RvAh54oVA5Ivl1p_ZT8Q,20899
@@ -6,16 +6,16 @@ rowan/constants.py,sha256=emCH4m9OL2Hm5E-6mJGM_FgzrK_JrZT-FiKJ6pMNQ4Y,84
 rowan/folder.py,sha256=RRg68dObluJ2RCTKX3rb7RxziOXOQUYxkfQSU2R5VMk,13708
 rowan/molecule.py,sha256=MFx0D3_LJm1G3UiDogkfCHvae31gR6xo_N0LzrNC-ks,15733
 rowan/project.py,sha256=4f1XGRe_EADjbd5uFGPvsVXz9s3t4ZiL8loTBlahn7A,5404
-rowan/protein.py,sha256=uFMF2BXgIvn6KOw3cdE-LDvZPPbjAxqqwgxakLd85XA,17763
+rowan/protein.py,sha256=QsEJ0542ElJlk9jIQPwRNKU2J3CW03t6JDXuaf0OdUw,19940
 rowan/py.typed,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 rowan/test_utils.py,sha256=DTuZqftx6ycIatajAxSGWgDaGglLvTw2TYnVJHiiNdo,1936
 rowan/types.py,sha256=MvcYvEYr6N9RXLal44MqsnMxoWfcBa-VLD_rGsW4HOc,591
 rowan/user.py,sha256=rOCYVhSoRY71fCG_OCSD7cLAWWnAMANWGitF3ogfq30,6212
 rowan/utils.py,sha256=J-3o9_ZlOrl4_ZuuC1yjEOPdD1IkKO0BOXBncV3Ij7c,5670
-rowan/workflows/__init__.py,sha256=pkmAl8aPDznu15bSuRW0j8id-B7Xmzy_tq3LgZfQ7NQ,4786
+rowan/workflows/__init__.py,sha256=O6JLuWa_Hgo6FuaLQ1oB_t8uSS0OQz5NN0g9Jv79MFU,4837
 rowan/workflows/admet.py,sha256=jDx1Kkgmp0XaeojPzaCFY_yUwvqtSM7Cezps-93cqPw,2865
-rowan/workflows/analogue_docking.py,sha256=ngv5IFbOVFe42uSFkeEtM2qt-zAJFfJyF8ducexGK5U,11020
-rowan/workflows/base.py,sha256=k858otXLuorw4MZ1hvqZI_m0n_38htC7Hy3OMCX1TOA,32961
+rowan/workflows/analogue_docking.py,sha256=Zs42YjX1DFiSCXelwPpsCCHWKWJFCHPNcihIyISkVe8,11054
+rowan/workflows/base.py,sha256=njMY1Jf-oZbhVvDsMb389I1J1T6HYN4WMOuZi0ijeKk,32928
 rowan/workflows/basic_calculation.py,sha256=EovymT6fV6mxmt4G4kRtiskSPGB7w7KAHqBaGtgQI2Q,12941
 rowan/workflows/batch_docking.py,sha256=ePnb1hcsmnUfffl1-k9HNkOC09RjY9bZS9XcqAGNeFs,3621
 rowan/workflows/bde.py,sha256=1ieYUeu-5Lg637eSjhbRr_6qSIiIcjhsLOzaA4zbg3o,6681
@@ -24,7 +24,7 @@ rowan/workflows/conformer_search.py,sha256=9_DpRfmeNWIVm68Y95zcHCK5Q0yt9le6W70rM
 rowan/workflows/constants.py,sha256=el8jWE9gnGTLNWn5_n_V0H362vIRneOqgy7BOQ8CScg,575
 rowan/workflows/covalent_inhibitor_scan.py,sha256=BNqGLE2CjSlkOlXj_7KcsX9GEstMD3Ts-v2qIlRWK48,4717
 rowan/workflows/descriptors.py,sha256=QjjpzPDpAO_EhPOK--gle6sGpVHMpdAs_yrvC0oiseY,3092
-rowan/workflows/docking.py,sha256=SfFzZER-fYGPn9OZyEE9BSAestjCbbUaP4z9OapA1ko,9391
+rowan/workflows/docking.py,sha256=8WUNIacm41xRP9OL1RWalS4lOniAGZivhCT79cBrUY8,9425
 rowan/workflows/double_ended_ts_search.py,sha256=nse7oK-8R5h_FtpZZAzes0TQCs2XOdEbdyZFOECK8B0,8193
 rowan/workflows/electronic_properties.py,sha256=MXbsI4OHyXWt3f4Qc5g7-SNjyyEoYzocWVdcP1H06sY,8436
 rowan/workflows/fukui.py,sha256=Lyx3FgSdidzPMj-PpSzOb9uXCZj2S_52p8zBYxBbprg,4412
@@ -32,27 +32,28 @@ rowan/workflows/hydrogen_bond_donor_acceptor_strength.py,sha256=xgFFemIZpIOkgkiY
 rowan/workflows/interaction_energy_decomposition.py,sha256=wK9Mc9uGmFBG8H03LRRRz3nZzM6p7Z2ol1yiZbUB5ec,6176
 rowan/workflows/ion_mobility.py,sha256=GqVVPRffaBJvygB3mwbMJq2aW7y19J3AnkDx_ZMIRss,4021
 rowan/workflows/irc.py,sha256=qA8rLvhSkyOBBDtUw8Yq1iaRHiCUil0pI_HsMhVcuEQ,12069
+rowan/workflows/logp.py,sha256=7a5scVVGFwtbHsQZm8pAzubHEtokf5gt0VIxgOC8698,3107
 rowan/workflows/macropka.py,sha256=IxGwr9LziIwj_x6pXEhJN6SywS_KULziuYoETNqM370,5684
 rowan/workflows/membrane_permeability.py,sha256=wHZ1IPlXwBB343uVAm7EuhedcMPd-Uy4jMqHfXRHwqY,4680
 rowan/workflows/msa.py,sha256=k_FlxxtdgvmxDN3LyLDEQeFfI8_lyBJz1KFtz3S4oNo,4816
 rowan/workflows/multistage_optimization.py,sha256=04kZPC3SmVOxqEQOwyBrS3DlelM-b8e531T_LuVt3tU,7385
-rowan/workflows/nmr.py,sha256=68be_Xgiy1AykGdIL4fR1pqKllD1nLm3IidsStzKtz4,5521
+rowan/workflows/nmr.py,sha256=V0-vHEadlbHk5dUmOZg-DSqkDXm4sF-xNsUZRTk1arM,7209
 rowan/workflows/pka.py,sha256=NZ-3i-cH_b7YOHj2iq0roXEcZmC8SYapmzMOX6ObRqw,8546
 rowan/workflows/pocket_detection.py,sha256=aGHY0puxekp4c4nsNYHcvKCe1fsetygL04BcSvNFvE8,3864
-rowan/workflows/pose_analysis_md.py,sha256=5TRsCBFD0QObE5tpmCOxi137xsKMfQrRO6ef8TLrnkk,11767
+rowan/workflows/pose_analysis_md.py,sha256=U_OzWB8eaffX5SoNnR8eAXD8D22abIzqb-qPoyUuRi8,11831
 rowan/workflows/protein_binder_design.py,sha256=pgywTQDuXHplZYka-61_S6CC4WTPDCwJrbupp825eC4,9281
-rowan/workflows/protein_cofolding.py,sha256=haT0liJorxyHgO02WX8WslqAu7Dc7QOSs6VbE9ZJwuw,16433
-rowan/workflows/protein_md.py,sha256=zqKEtL514uchgbxsyO4vhokzTU-X4lTFA1BM5O8HvTU,10117
+rowan/workflows/protein_cofolding.py,sha256=MTetn8zwd14faH1W1tbmdozIDvkleo5yt66sSlVQYaY,16561
+rowan/workflows/protein_md.py,sha256=I0boTTtItBtUa8qhYsWClC5_0YT_MjcuAffsyzIp9tg,11862
 rowan/workflows/rbfe_graph.py,sha256=0eMfvwtQhyajUC8T-bhdcYNKi6Pkja6x6dHjCnEwxPw,8081
 rowan/workflows/redox_potential.py,sha256=bBeT1K9XGVpjCFZeeuv7Vtr3EYHN2okJ4LqYc3gMV04,5427
-rowan/workflows/relative_binding_free_energy_perturbation.py,sha256=D8WNFWAm4VwO_Gn50XHQS4kUAqu-KiJFHAOLx5VGvdk,15347
+rowan/workflows/relative_binding_free_energy_perturbation.py,sha256=xyVtmVYT008AfVgWbP-oaLvgYf7siH_HjX7_PJxdG1w,15425
 rowan/workflows/scan.py,sha256=R5Y6Md3ohPoFVJ4NYvx3_k3JNwMnVw1CDsNPD9S8sr4,7518
 rowan/workflows/solubility.py,sha256=ulZwdG8JRl0RCwWPatYUZGMhlAZeb6wqjVbvzQYFKmE,8555
 rowan/workflows/solvent_dependent_conformers.py,sha256=Z2xESmcM8WcTsR2TSTUa--RrhrQ-5ri_WagD9wJeVwc,6812
 rowan/workflows/spin_states.py,sha256=rjkgie2-XVNIN7O6P93yn6EPv9Ogjy8iTj3ufZIsUgY,9331
 rowan/workflows/strain.py,sha256=kCW_BlX__sdQG1JVbFZuB-57rkpnxa_JCw3h4uKdGDk,6425
 rowan/workflows/tautomer_search.py,sha256=mbRl0ZJ7wibueRF8c8_idhXJ1rtwg7LBt--5QwQ_Cck,5767
-rowan_python-3.1.8.dist-info/METADATA,sha256=I21zA1ConlWw06jgs294uPgw5-L97vflydhXYQk1D3Q,2436
-rowan_python-3.1.8.dist-info/WHEEL,sha256=lCkmxWfQsSc9CfIClYeavTdQeEX2toPqufh9gI35EQA,87
-rowan_python-3.1.8.dist-info/licenses/LICENSE,sha256=i05z7xEhyrg6f8j0lR3XYjShnF-MJGFQ-DnpsZ8yiVI,1084
-rowan_python-3.1.8.dist-info/RECORD,,
+rowan_python-3.1.10.dist-info/METADATA,sha256=SUJMfB1vlLJiInjerGxUBYjzS7eFXHlaKP5_ma5ctBs,2446
+rowan_python-3.1.10.dist-info/WHEEL,sha256=lCkmxWfQsSc9CfIClYeavTdQeEX2toPqufh9gI35EQA,87
+rowan_python-3.1.10.dist-info/licenses/LICENSE,sha256=i05z7xEhyrg6f8j0lR3XYjShnF-MJGFQ-DnpsZ8yiVI,1084
+rowan_python-3.1.10.dist-info/RECORD,,