cnotebook 2.1.0__py3-none-any.whl → 2.1.2__py3-none-any.whl

cnotebook/__init__.py

@@ -13,7 +13,7 @@ from openeye import oechem, oedepict
 from .context import cnotebook_context, CNotebookContext
 from .helpers import highlight_smarts
 
-__version__ = '2.1.0'
+__version__ = '2.1.2'
 
 # Configure logging first
 log = logging.getLogger("cnotebook")

cnotebook/grid/__init__.py

@@ -7,7 +7,7 @@ from typing import Iterable, List, Optional, Union
 def molgrid(
     mols: Iterable,
     *,
-    title_field: Optional[str] = "Title",
+    title: Union[bool, str, None] = True,
     tooltip_fields: Optional[List[str]] = None,
     n_items_per_page: int = 24,
     width: int = 200,
@@ -22,7 +22,8 @@ def molgrid(
     """Create an interactive molecule grid.
 
     :param mols: Iterable of OpenEye molecule objects.
-    :param title_field: Molecule field for title (None to hide).
+    :param title: Title display mode. True uses molecule's title, a string
+        specifies a field name, None/False hides titles.
     :param tooltip_fields: List of fields for tooltip.
     :param n_items_per_page: Molecules per page.
     :param width: Image width in pixels (default 200).
@@ -38,7 +39,7 @@ def molgrid(
     """
     return MolGrid(
         mols,
-        title_field=title_field,
+        title=title,
         tooltip_fields=tooltip_fields,
         n_items_per_page=n_items_per_page,
         width=width,

cnotebook/grid/grid.py

@@ -615,7 +615,7 @@ class MolGrid:
         *,
         dataframe=None,
         mol_col: Optional[str] = None,
-        title_field: Optional[str] = "Title",
+        title: Union[bool, str, None] = True,
         tooltip_fields: Optional[List[str]] = None,
         n_items_per_page: int = 24,
         width: int = 200,
@@ -633,7 +633,8 @@ class MolGrid:
         :param mols: Iterable of OpenEye molecule objects.
         :param dataframe: Optional DataFrame with molecule data.
         :param mol_col: Column name containing molecules (if using DataFrame).
-        :param title_field: Molecule field to display as title (None to hide).
+        :param title: Title display mode. True uses molecule's title, a string
+            specifies a field name, None/False hides titles.
         :param tooltip_fields: List of fields for tooltip display.
         :param n_items_per_page: Number of molecules per page.
         :param width: Image width in pixels.
@@ -650,7 +651,7 @@ class MolGrid:
         self._molecules = list(mols)
         self._dataframe = dataframe
         self._mol_col = mol_col
-        self.title_field = title_field
+        self.title = title if title else None
         self.tooltip_fields = tooltip_fields or []
         self.n_items_per_page = n_items_per_page
         self.selection_enabled = select
@@ -860,6 +861,7 @@ class MolGrid:
             height=self.height,
             image_format=self.image_format,
             atom_label_font_scale=self.atom_label_font_scale,
+            title=False,
             scope="local",
         )
 
@@ -874,8 +876,12 @@ class MolGrid:
             }
 
             # Extract title
-            if self.title_field:
-                item["title"] = self._get_field_value(idx, mol, self.title_field)
+            if self.title is True:
+                # Use molecule's built-in title
+                item["title"] = mol.GetTitle() if mol.IsValid() else None
+            elif self.title:
+                # Use specified field name
+                item["title"] = self._get_field_value(idx, mol, self.title)
 
             # Extract tooltip fields
             for field in self.tooltip_fields:

cnotebook/grid/static/list.min.js

@@ -0,0 +1,2 @@
+var List;List=function(){var t={"./src/add-async.js":function(t){t.exports=function(t){return function e(r,n,s){var i=r.splice(0,50);s=(s=s||[]).concat(t.add(i)),r.length>0?setTimeout((function(){e(r,n,s)}),1):(t.update(),n(s))}}},"./src/filter.js":function(t){t.exports=function(t){return t.handlers.filterStart=t.handlers.filterStart||[],t.handlers.filterComplete=t.handlers.filterComplete||[],function(e){if(t.trigger("filterStart"),t.i=1,t.reset.filter(),void 0===e)t.filtered=!1;else{t.filtered=!0;for(var r=t.items,n=0,s=r.length;n<s;n++){var i=r[n];e(i)?i.filtered=!0:i.filtered=!1}}return t.update(),t.trigger("filterComplete"),t.visibleItems}}},"./src/fuzzy-search.js":function(t,e,r){r("./src/utils/classes.js");var 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r=0,n=e.els.length;r<n;r++)t.utils.classes(e.els[r]).remove("asc"),t.utils.classes(e.els[r]).remove("desc")},getOrder:function(e){var r=t.utils.getAttribute(e,"data-order");return"asc"==r||"desc"==r?r:t.utils.classes(e).has("desc")?"asc":t.utils.classes(e).has("asc")?"desc":"asc"},getInSensitive:function(e,r){var n=t.utils.getAttribute(e,"data-insensitive");r.insensitive="false"!==n},setOrder:function(r){for(var n=0,s=e.els.length;n<s;n++){var i=e.els[n];if(t.utils.getAttribute(i,"data-sort")===r.valueName){var a=t.utils.getAttribute(i,"data-order");"asc"==a||"desc"==a?a==r.order&&t.utils.classes(i).add(r.order):t.utils.classes(i).add(r.order)}}}},r=function(){t.trigger("sortStart");var r={},n=arguments[0].currentTarget||arguments[0].srcElement||void 0;n?(r.valueName=t.utils.getAttribute(n,"data-sort"),e.getInSensitive(n,r),r.order=e.getOrder(n)):((r=arguments[1]||r).valueName=arguments[0],r.order=r.order||"asc",r.insensitive=void 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0===r[s]&&(r[s]=-1)}}}),t.exports=i}},e={};return function r(n){if(e[n])return e[n].exports;var s=e[n]={exports:{}};return t[n](s,s.exports,r),s.exports}("./src/index.js")}();
+//# sourceMappingURL=list.min.js.map

cnotebook/grid/static/widget.css

@@ -0,0 +1 @@
+.molgrid-anywidget{padding:0;margin:0;width:0;height:0;max-width:0;max-height:0}

cnotebook/grid/static/widget.js

@@ -0,0 +1,21 @@
+function render({ model, el }) {
+    const gridId = model.get("grid_id");
+    const globalName = "_MOLGRID_" + gridId;
+
+    // Store model reference globally so iframe can access it
+    window[globalName] = model;
+
+    // Add a class to the element
+    el.classList.add("molgrid-anywidget");
+
+    // Listen for postMessage from iframe
+    window.addEventListener("message", (event) => {
+        if (event.data && event.data.gridId === gridId && event.data.type === "MOLGRID_SELECTION") {
+            const selectionJson = JSON.stringify(event.data.selection);
+            model.set("selection", selectionJson);
+            model.save_changes();
+        }
+    });
+}
+
+export default { render };

cnotebook/pandas_ext.py

@@ -1085,13 +1085,14 @@ OEDataFrameAccessor.fingerprint_similarity = _dataframe_fingerprint_similarity
 
 def _series_molgrid(
     self,
-    title_field: str = "Title",
+    title: bool | str | None = True,
     tooltip_fields: list = None,
     **kwargs
 ):
     """Display molecules in an interactive grid.
 
-    :param title_field: Field for title (molecule property or DataFrame column).
+    :param title: Title display mode. True uses molecule's title, a string
+        specifies a field name, None/False hides titles.
     :param tooltip_fields: Fields for tooltip.
     :param kwargs: Additional arguments passed to MolGrid.
     :returns: MolGrid instance.
@@ -1115,7 +1116,7 @@ def _series_molgrid(
         mols,
         dataframe=df,
         mol_col=series.name,
-        title_field=title_field,
+        title=title,
         tooltip_fields=tooltip_fields,
         **kwargs
     )
@@ -1124,14 +1125,15 @@ def _series_molgrid(
 def _dataframe_molgrid(
     self,
     mol_col: str,
-    title_field: str = "Title",
+    title: bool | str | None = True,
     tooltip_fields: list = None,
     **kwargs
 ):
     """Display molecules from a column in an interactive grid.
 
     :param mol_col: Column containing molecules.
-    :param title_field: Column for title display.
+    :param title: Title display mode. True uses molecule's title, a string
+        specifies a field name, None/False hides titles.
     :param tooltip_fields: Columns for tooltip.
     :param kwargs: Additional arguments passed to MolGrid.
     :returns: MolGrid instance.
@@ -1145,7 +1147,7 @@ def _dataframe_molgrid(
         mols,
         dataframe=df,
         mol_col=mol_col,
-        title_field=title_field,
+        title=title,
         tooltip_fields=tooltip_fields,
         **kwargs
     )

cnotebook/polars_ext.py

@@ -1130,13 +1130,14 @@ DataFrameChemNamespace.copy_molecules = _dataframe_copy_molecules
 
 def _polars_series_molgrid(
     self,
-    title_field: str = "Title",
+    title: bool | str | None = True,
     tooltip_fields: list[str] | None = None,
     **kwargs
 ) -> "MolGrid":
     """Display molecules in an interactive grid.
 
-    :param title_field: Field for title (molecule property).
+    :param title: Title display mode. True uses molecule's title, a string
+        specifies a field name, None/False hides titles.
     :param tooltip_fields: Fields for tooltip.
     :param kwargs: Additional arguments passed to MolGrid.
     :returns: MolGrid instance.
@@ -1148,7 +1149,7 @@ def _polars_series_molgrid(
 
     return MolGrid(
         mols,
-        title_field=title_field,
+        title=title,
         tooltip_fields=tooltip_fields,
         **kwargs
     )
@@ -1157,14 +1158,15 @@ def _polars_series_molgrid(
 def _polars_dataframe_molgrid(
     self,
     mol_col: str,
-    title_field: str = "Title",
+    title: bool | str | None = True,
     tooltip_fields: list[str] | None = None,
     **kwargs
 ) -> "MolGrid":
     """Display molecules from a column in an interactive grid.
 
     :param mol_col: Column containing molecules.
-    :param title_field: Column for title display.
+    :param title: Title display mode. True uses molecule's title, a string
+        specifies a field name, None/False hides titles.
     :param tooltip_fields: Columns for tooltip.
     :param kwargs: Additional arguments passed to MolGrid.
     :returns: MolGrid instance.
@@ -1189,7 +1191,7 @@ def _polars_dataframe_molgrid(
         mols,
         dataframe=pdf,
         mol_col=mol_col,
-        title_field=title_field,
+        title=title,
         tooltip_fields=tooltip_fields,
         **kwargs
     )

{cnotebook-2.1.0.dist-info → cnotebook-2.1.2.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: cnotebook
-Version: 2.1.0
+Version: 2.1.2
 Summary: Chemistry visualization in Jupyter Notebooks with the OpenEye Toolkits
 Author-email: Scott Arne Johnson <scott.arne.johnson@gmail.com>
 License-Expression: MIT
@@ -45,6 +45,8 @@ Dynamic: license-file
 
 **Author:** Scott Arne Johnson ([scott.arne.johnson@gmail.com](mailto:scott.arne.johnson@gmail.com))
 
+**Documentation:** https://cnotebook.readthedocs.io/en/latest/
+
 CNotebook provides chemistry visualization for Jupyter Notebooks and Marimo using the OpenEye Toolkits. 
 Import the package and your molecular data will automatically render as chemical structures without additional 
 configuration.

cnotebook-2.1.2.dist-info/RECORD

@@ -0,0 +1,19 @@
+cnotebook/__init__.py,sha256=_0b-7kP4EhCc0BkjeiQTWFRAo77AAqYeteU0v_u0ss0,13746
+cnotebook/align.py,sha256=wDJy79PvRG0O_XHCAXkGv2uqp6nL65g-NO-oQSnOkpI,17926
+cnotebook/context.py,sha256=HKTx0Bxz0LfleaWjBco_AoSGR2iPrVY-0OsJ_ro6O0o,19229
+cnotebook/helpers.py,sha256=TCcNfykhSi77FrTQC2_2W8G9lxP0n3S7V8tEiGcE0hg,7121
+cnotebook/ipython_ext.py,sha256=Z6IhHg_YP6-becgruEDiE-tVkSB0SZTUU6R2MItaVa4,1874
+cnotebook/marimo_ext.py,sha256=F2WBiM0F3vLcL9vAcZesB7XgIWULd7QiWe78dQy1h3s,9790
+cnotebook/pandas_ext.py,sha256=XrmL5CTQ6a_J3ruV-AK_7ZupcsUU-Y0fZ8Ml_koeOTY,43442
+cnotebook/polars_ext.py,sha256=YC1Sezwk4C9Qoz4AHxsvt6D_4nwHn17wLOL5tieEGgw,47864
+cnotebook/render.py,sha256=jn47U5I0t0H5R_iydhBsz_vVdtBVXyQYwrMb_XG8zy0,6143
+cnotebook/grid/__init__.py,sha256=Orgb6l9C7oJD32-uBCC7gDrjUtNzJf0DLXao7FcL6GQ,1859
+cnotebook/grid/grid.py,sha256=VbcoZCNT1whfcMYWjK9UQ2o9Jr5D_y2xYS54QhfwASo,51500
+cnotebook/grid/static/list.min.js,sha256=NEVvGNMGqFvs6adGLZjm5sLgcuX9rGTg1wlGtA1f7M8,19487
+cnotebook/grid/static/widget.css,sha256=D6uL7yh-9VoiqRfMI3rStHfbiUgBAAytQMxQzz3VVBc,81
+cnotebook/grid/static/widget.js,sha256=PFq70vKj1AfOwoY3YYgaurKt6_NZrcQzrf6szMb4M6Y,693
+cnotebook-2.1.2.dist-info/licenses/LICENSE,sha256=HbIgeZz-pWGC7BEnYFCQ-jfD1m_BfiosF9qjgWw64GU,1080
+cnotebook-2.1.2.dist-info/METADATA,sha256=qMoZLTo7_4kjKHkNkHlZoAXhZ8Qlz6FUcAfWlAS-qtc,11924
+cnotebook-2.1.2.dist-info/WHEEL,sha256=wUyA8OaulRlbfwMtmQsvNngGrxQHAvkKcvRmdizlJi0,92
+cnotebook-2.1.2.dist-info/top_level.txt,sha256=jzkieTjQwdNKfMwnoElvDDtNPkeLMjbvWbsbkSsboo8,10
+cnotebook-2.1.2.dist-info/RECORD,,

cnotebook-2.1.0.dist-info/RECORD

@@ -1,16 +0,0 @@
-cnotebook/__init__.py,sha256=C5wYJ0-6bmccYcbKCekAat08vWyk_IyqSHvob6AWfMU,13746
-cnotebook/align.py,sha256=wDJy79PvRG0O_XHCAXkGv2uqp6nL65g-NO-oQSnOkpI,17926
-cnotebook/context.py,sha256=HKTx0Bxz0LfleaWjBco_AoSGR2iPrVY-0OsJ_ro6O0o,19229
-cnotebook/helpers.py,sha256=TCcNfykhSi77FrTQC2_2W8G9lxP0n3S7V8tEiGcE0hg,7121
-cnotebook/ipython_ext.py,sha256=Z6IhHg_YP6-becgruEDiE-tVkSB0SZTUU6R2MItaVa4,1874
-cnotebook/marimo_ext.py,sha256=F2WBiM0F3vLcL9vAcZesB7XgIWULd7QiWe78dQy1h3s,9790
-cnotebook/pandas_ext.py,sha256=iOURve2nDg1z37Jq56GjP1KyvgG7BH9DYu4hlTsfIzg,43323
-cnotebook/polars_ext.py,sha256=AMWVGPdS8qbFH-lNcGrekPwT9vFUxZxq41Rlqx4jjB4,47725
-cnotebook/render.py,sha256=jn47U5I0t0H5R_iydhBsz_vVdtBVXyQYwrMb_XG8zy0,6143
-cnotebook/grid/__init__.py,sha256=yNcddI5PP-6BBXCNhRALvNrlgAn7UeR9ntrhmMMShu8,1804
-cnotebook/grid/grid.py,sha256=y-uV_cNmazI3aDWbRI2JSuOB83jhdZbiivlsPS4wBSk,51217
-cnotebook-2.1.0.dist-info/licenses/LICENSE,sha256=HbIgeZz-pWGC7BEnYFCQ-jfD1m_BfiosF9qjgWw64GU,1080
-cnotebook-2.1.0.dist-info/METADATA,sha256=adbX-E5iLz0yJwJaK_X7FUyT-FNzrYyH-e4GPIvQP5M,11860
-cnotebook-2.1.0.dist-info/WHEEL,sha256=wUyA8OaulRlbfwMtmQsvNngGrxQHAvkKcvRmdizlJi0,92
-cnotebook-2.1.0.dist-info/top_level.txt,sha256=jzkieTjQwdNKfMwnoElvDDtNPkeLMjbvWbsbkSsboo8,10
-cnotebook-2.1.0.dist-info/RECORD,,