3D-MIL-QSSR

Source code for building 3D multi-conformer models for predicting catalysts enantioselectivity

Installation

Install miniconda

wget https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh
bash Miniconda3-latest-Linux-x86_64.sh

Create new environment with poetry

conda create -n exp -c conda-forge "poetry=1.3.2" "python=3.10" -y
conda activate exp

Install source code

git clone https://github.com/dzankov/3D-MIL-QSSR

Install required packages

cd 3D-MIL-QSSR
poetry install --with cpu
conda install -c conda-forge openbabel

Usage

• prepare your configuration file (see config.yaml)
• run model building

miqssr_build_model --config config.yaml

Graphical User Interface (GUI) ============ https://chematlas.chimie.unistra.fr/Predictor/qscer.php