Mordred-gui

Compute properties on molecules.

Install

From source

conda create -n mordredgui python=3.11 && \
    conda activate mordredgui && \
    pip install git+https://github.com/research11111/mordred-gui.git#egg=mordred-gui

From github

Download a release from releases, then

conda create -n mordredgui python=3.11 && \
    conda activate mordredgui && \
    pip install mordred_gui-*.whl

Run

mordred-gui

For example Polycaprolactone SMILES:

CCC(COC(=O)CCCCCO)(COC(=O)CCCCCO)COC(=O)CCCCCO

Developp

Install

conda create -n mordredgui python=3.11 && \
    conda activate mordredgui && \
    pip install poetry && \
    poetry install --no-root && \
    pip install -e .

Build

poetry build