diff --git a/CHANGELOG.md b/CHANGELOG.md index 72c3f39..0047c70 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -4,11 +4,13 @@ All notable changes to this project will be documented in this file. The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/), and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html). -## [Unreleased] +## [0.0.5] - 2021/04/08 ### Added -- New `transform` parameter that accepts a dictionnary of field-function items where each +- New `transform` parameter that accepts a dictionary of field-function items where each function transforms the input value that will be displayed. Fixes: Issue #10 ### Fixed +- Running mols2grid could throw an ImportError (instead of ModuleNotFoundError) if the + `google` module was installed, but not `google.colab`. Solved by PR #11 - Private molecule properties (i.e properties starting with `_`) were not registered when reading properties from RDKit molecules (SDF or list of mols). @@ -23,23 +25,23 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 ## [0.0.3] - 2021/03/31 ### Added -- **SMARTS search**: the "🔎" button now lets users choose between a text search or a SMARTS - search. This relies on RDKit's "MinimalLib" JS wrapper which is still in beta, and will - likely break at some point. Use at your own risk! -- **Sorting**: added a "Sort by" button that lets users choose in which order the molecules - should be listed. Default: by index. Fixes: Issue #7 -- `MolDrawOptions` **drawing** parameter: this will allow further customization of the drawing - options. -- **Selection**: added checkboxes to each cell. Clicking on a checkbox will add the molecule's - corresponding index and SMILES to the `mols2grid.selection` dictionnary. +- **SMARTS search**: the "🔎" button now lets users choose between a text search or a + SMARTS search. This relies on RDKit's "MinimalLib" JS wrapper which is still in beta, + and will likely break at some point. Use at your own risk! +- **Sorting**: added a "Sort by" button that lets users choose in which order the + molecules should be listed. Default: by index. Fixes: Issue #7 +- `MolDrawOptions` **drawing** parameter: this will allow further customization of the + drawing options. +- **Selection**: added checkboxes to each cell. Clicking on a checkbox will add the + molecule's corresponding index and SMILES to the `mols2grid.selection` dictionary. - New **input** formats: dict and record (list of dicts) are automatically converted to a pandas DataFrame when used as input to the MolGrid class. The `mols2grid.display` function only accepts the dict option (since the list format is already used for lists of RDKit molecules). -- New **input** options: `mol_col` parameter. Adds the ability to directly use an RDKit mol - instead of relying on a SMILES intermediate. This makes using the 2D coordinates of the - input mol a possibility, instead of systematically generating new ones. It also allows - for adding annotations and highlights on drawings. Introduces 2 new parameters: +- New **input** options: `mol_col` parameter. Adds the ability to directly use an RDKit + mol instead of relying on a SMILES intermediate. This makes using the 2D coordinates of + the input mol a possibility, instead of systematically generating new ones. It also + allows for adding annotations and highlights on drawings. Introduces 2 new parameters: - `mol_col=None`: Column of the dataframe containing RDKit molecules - `use_coords=True`: directly use the coordinates from each molecule, or generate new ones diff --git a/README.md b/README.md index 8501f7f..d1a80ba 100644 --- a/README.md +++ b/README.md @@ -21,7 +21,7 @@ conda install -c conda-forge 'rdkit>=2019.09.1' pip install mols2grid ``` -It is compatible with Jupyter Notebook and Google Colab (Visual Studio notebooks and Jupyterlab are not supported). +It is compatible with Jupyter Notebook and Google Colab (Visual Studio notebooks and Jupyterlab are not supported) and can run on Streamlit. ## 📜 Usage --- diff --git a/mols2grid/_version.py b/mols2grid/_version.py index 221ce5d..c1336bd 100644 --- a/mols2grid/_version.py +++ b/mols2grid/_version.py @@ -1 +1 @@ -__version__ = "0.0.4" \ No newline at end of file +__version__ = "0.0.5" \ No newline at end of file